S4

S3
\
S1 - S2
\
S4
Tell me about the atomic charges, dipole moment, bond lengths, angles, bond orders,
molecular orbital energies, or total energy.
Tell me about the best Lewis structure.

Atomic Charges and Dipole Moment

S1 charge= 0.080
S2 charge= 0.079
S3 charge=-0.080
S4 charge=-0.080
with a dipole moment of 0.00099 Debye

Bond Lengths:

between S1 and S2: distance=2.215 ang___ between S1 and S3: distance=1.966 ang___
between S1 and S4: distance=3.458 ang___ between S2 and S3: distance=3.459 ang___
between S2 and S4: distance=1.966 ang___ between S3 and S4: distance=5.172 ang___

Bond Angles:

for S3-S1-S2: angle=111.4 deg___ for S4-S2-S1: angle=111.4 deg___

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Bond Orders (Mulliken):

between S1 and S2: order=1.013___ between S1 and S3: order=1.282___
between S1 and S4: order=0.294___ between S2 and S3: order=0.295___
between S2 and S4: order=1.281___ between S3 and S4: order=0.259___

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Best Lewis Structure

The Lewis structure that is closest to your structure is determined. The hybridization of the atoms in this idealized Lewis structure is given in the table below. Please note that your structure can't be well described by a single Lewis structure, because of extensive delocalization.

Hybridization in the Best Lewis Structure

1. A bonding orbital for S1-S2 with 1.9910 electrons
__has 50.00% S 1 character in a s0.27 p3 hybrid
__has 50.00% S 2 character in a s0.27 p3 hybrid

2. A bonding orbital for S1-S2 with 1.9947 electrons
__has 49.99% S 1 character in a p-pi orbital ( 99.67% p 0.33% d)
__has 50.01% S 2 character in a p-pi orbital ( 99.67% p 0.33% d)

3. A bonding orbital for S1-S3 with 1.9930 electrons
__has 58.49% S 1 character in a s0.71 p3 hybrid
__has 41.51% S 3 character in a s0.36 p3 hybrid

4. A bonding orbital for S2-S4 with 1.9930 electrons
__has 58.49% S 2 character in a s0.71 p3 hybrid
__has 41.51% S 4 character in a s0.36 p3 hybrid

25. A lone pair orbital for S1 with 1.9987 electrons
__made from a sp0.36 hybrid

26. A lone pair orbital for S2 with 1.9987 electrons
__made from a sp0.36 hybrid

27. A lone pair orbital for S3 with 1.9988 electrons
__made from a sp0.14 hybrid

28. A lone pair orbital for S3 with 1.8621 electrons
__made from a s0.05 p3 hybrid

29. A lone pair orbital for S3 with 1.5364 electrons
__made from a p-pi orbital ( 99.75% p 0.25% d)

30. A lone pair orbital for S4 with 1.9988 electrons
__made from a sp0.14 hybrid

31. A lone pair orbital for S4 with 1.8620 electrons
__made from a s0.05 p3 hybrid

32. A lone pair orbital for S4 with 1.5366 electrons
__made from a p-pi orbital ( 99.75% p 0.25% d)

121. A antibonding orbital for S1-S2 with 0.2279 electrons
__has 50.00% S 1 character in a s0.27 p3 hybrid
__has 50.00% S 2 character in a s0.27 p3 hybrid

122. A antibonding orbital for S1-S2 with 0.8959 electrons
__has 50.01% S 1 character in a p-pi orbital ( 99.67% p 0.33% d)
__has 49.99% S 2 character in a p-pi orbital ( 99.67% p 0.33% d)

-With core pairs on: S 1 S 1 S 1 S 1 S 1 S 2 S 2 S 2 S 2 S 2 S 3 S 3 S 3 S 3 S 3 S 4 S 4 S 4 S 4 S 4 -

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Donor Acceptor Interactions in the Best Lewis Structure

The localized orbitals in your best Lewis structure can interact strongly. A filled bonding or lone pair orbital can act as a donor and an empty or filled bonding, antibonding, or lone pair orbital can act as an acceptor. These interactions can strengthen and weaken bonds. For example, a lone pair donor->antibonding acceptor orbital interaction will weaken the bond associated with the antibonding orbital. Conversly, an interaction with a bonding pair as the acceptor will strengthen the bond. Strong electron delocalization in your best Lewis structure will also show up as donor-acceptor interactions.
Interactions greater than 20 kJ/mol for bonding and lone pair orbitals are listed below.

The interaction of the second lone pair donor orbital, 28, for S3 with the antibonding acceptor orbital, 121, for S1-S2 is 130. kJ/mol.

The interaction of the third lone pair donor orbital, 29, for S3 with the second antibonding acceptor orbital, 122, for S1-S2 is 999. kJ/mol.

The interaction of the second lone pair donor orbital, 31, for S4 with the antibonding acceptor orbital, 121, for S1-S2 is 130. kJ/mol.

The interaction of the third lone pair donor orbital, 32, for S4 with the second antibonding acceptor orbital, 122, for S1-S2 is 998. kJ/mol.

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Molecular Orbital Energies

The orbital energies are given in eV, where 1 eV=96.49 kJ/mol. Orbitals with very low energy are core 1s orbitals. More antibonding orbitals than you might expect are sometimes listed, because d orbitals are always included for heavy atoms and p orbitals are included for H atoms. Up spins are shown with a ^ and down spins are shown as v.

36 ----- -1.410

35 ----- -2.224


34 ----- -3.604


33 ----- -5.340

32 -^-v- -6.126

31 -^-v- -6.326


30 -^-v- -7.593


29 -^-v- -8.670

28 -^-v- -9.255

27 -^-v- -9.929

26 -^-v- -10.50

25 -^-v- -11.39


24 -^-v- -14.97


23 -^-v- -16.88


22 -^-v- -20.63


21 -^-v- -21.91


20 -^-v- -155.7 19 -^-v- -155.7

18 -^-v- -155.8 17 -^-v- -155.8

16 -^-v- -156.1 15 -^-v- -156.1


14 -^-v- -157.4 13 -^-v- -157.4 12 -^-v- -157.4 11 -^-v- -157.4

10 -^-v- -157.6 9 -^-v- -157.6


8 -^-v- -208.8 7 -^-v- -208.8


6 -^-v- -210.3 5 -^-v- -210.3


4 -^-v- -2388. 3 -^-v- -2388.


2 -^-v- -2389. 1 -^-v- -2389.

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Total Electronic Energy

The total electronic energy is a very large number, so by convention the units are given in atomic units, that is Hartrees (H). One Hartree is 2625.5 kJ/mol. The energy reference is for totally dissociated atoms. In other words, the reference state is a gas consisting of nuclei and electrons all at infinite distance from each other. The electronic energy includes all electric interactions and the kinetic energy of the electrons. This energy does not include translation, rotation, or vibration of the the molecule.

Total electronic energy = -1592.9211195671 Hartrees

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