N3 H5 \\ / S1 - C2 \\ O4
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= 0.256
C2 charge= 0.514
N3 charge=-0.363
O4 charge=-0.397
H5 charge=-0.010
with a dipole moment of 0.90441 Debye

## Bond Lengths:

between S1 and C2: distance=2.024 ang___ between S1 and N3: distance=1.527 ang___
between C2 and N3: distance=2.833 ang___ between C2 and O4: distance=1.201 ang___
between C2 and H5: distance=1.131 ang___

## Bond Angles:

for N3-S1-C2: angle=104.9 deg___ for O4-C2-S1: angle=126.1 deg___
for H5-C2-S1: angle=106.4 deg___

## Bond Orders (Mulliken):

between S1 and C2: order=0.686___ between S1 and N3: order=1.823___
between C2 and N3: order=0.156___ between C2 and O4: order=1.803___
between C2 and H5: order=0.925___

## 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-C2 with 1.9745 electrons
__has 49.18% S 1 character in a s0.27 p3 hybrid
__has 50.82% C 2 character in a sp2.70 hybrid

2. A bonding orbital for S1-N3 with 1.9943 electrons
__has 42.47% S 1 character in a s0.93 p3 hybrid
__has 57.53% N 3 character in a sp2.86 hybrid

3. A bonding orbital for S1-N3 with 1.9784 electrons
__has 72.50% S 1 character in a p3 hybrid
__has 27.50% N 3 character in a p3 hybrid

4. A bonding orbital for C2-O4 with 1.9988 electrons
__has 33.66% C 2 character in a sp1.67 hybrid
__has 66.34% O 4 character in a sp1.35 hybrid

5. A bonding orbital for C2-O4 with 1.9979 electrons
__has 30.92% C 2 character in a p-pi orbital ( 99.41% p 0.59% d)
__has 69.08% O 4 character in a p3 hybrid

6. A bonding orbital for C2-H5 with 1.9811 electrons
__has 58.62% C 2 character in a sp1.72 hybrid
__has 41.38% H 5 character in a s orbital

15. A lone pair orbital for S1 with 1.9952 electrons

16. A lone pair orbital for N3 with 1.9955 electrons

17. A lone pair orbital for N3 with 1.8447 electrons

18. A lone pair orbital for O4 with 1.9825 electrons

19. A lone pair orbital for O4 with 1.8475 electrons

104. A antibonding orbital for S1-C2 with 0.2300 electrons
__has 50.82% S 1 character in a s0.27 p3 hybrid
__has 49.18% C 2 character in a sp2.70 hybrid

-With core pairs on: S 1 S 1 S 1 S 1 S 1 C 2 N 3 O 4 -

#### 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 bonding donor orbital, 3, for S1-N3 with the second antibonding acceptor orbital, 108, for C2-O4 is 31.6 kJ/mol.

The interaction of bonding donor orbital, 6, for C2-H5 with the antibonding acceptor orbital, 104, for S1-C2 is 30.7 kJ/mol.

The interaction of the second lone pair donor orbital, 17, for N3 with the antibonding acceptor orbital, 104, for S1-C2 is 195. kJ/mol.

The interaction of the second lone pair donor orbital, 19, for O4 with the antibonding acceptor orbital, 104, for S1-C2 is 215. kJ/mol.

The interaction of the second lone pair donor orbital, 19, for O4 with the antibonding acceptor orbital, 109, for C2-H5 is 111. kJ/mol.

## 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.

23 ----- -0.086

22 ----- -1.224

21 ----- -3.122

20 ----- -5.119

19 -^-v- -5.656

18 -^-v- -8.346

17 -^-v- -9.139

16 -^-v- -10.00

15 -^-v- -11.38

14 -^-v- -11.55

13 -^-v- -12.22

12 -^-v- -14.72

11 -^-v- -16.72

10 -^-v- -23.47

9 -^-v- -27.67

8 -^-v- -157.5

7 -^-v- -157.6
6 -^-v- -157.7

5 -^-v- -210.5

4 -^-v- -270.0

3 -^-v- -378.8

2 -^-v- -508.2

1 -^-v- -2389.

## 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 = -566.8670513576 Hartrees