## NCOSH

 N4 \\ C3 \ O1 - S2 | H5
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

O1 charge=-0.229
S2 charge= 0.013
C3 charge= 0.523
N4 charge=-0.496
H5 charge= 0.188
with a dipole moment of 4.02415 Debye

## Bond Lengths:

between O1 and S2: distance=1.788 ang___ between O1 and C3: distance=1.303 ang___
between S2 and C3: distance=2.609 ang___ between S2 and N4: distance=3.641 ang___
between S2 and H5: distance=1.369 ang___ between C3 and N4: distance=1.177 ang___

## Bond Angles:

for C3-O1-S2: angle=114.2 deg___ for N4-O1-S2: angle=116.2 deg___
for H5-S2-O1: angle=94.58 deg___

## Bond Orders (Mulliken):

between O1 and S2: order=0.510___ between O1 and C3: order=0.852___
between S2 and C3: order=0.064___ between S2 and N4: order=0.063___
between S2 and H5: order=0.948___ between C3 and N4: order=2.777___

## 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 O1-S2 with 1.9628 electrons
__has 74.70% O 1 character in a s0.55 p3 hybrid
__has 25.30% S 2 character in a s0.23 p3 d0.05 hybrid

2. A bonding orbital for O1-C3 with 1.9969 electrons
__has 65.33% O 1 character in a sp2.17 hybrid
__has 34.67% C 3 character in a sp1.30 hybrid

3. A bonding orbital for S2-H5 with 1.9909 electrons
__has 55.54% S 2 character in a s0.46 p3 hybrid
__has 44.46% H 5 character in a s orbital

4. A bonding orbital for C3-N4 with 1.9976 electrons
__has 44.21% C 3 character in a sp0.96 hybrid
__has 55.79% N 4 character in a sp1.76 hybrid

5. A bonding orbital for C3-N4 with 1.9966 electrons
__has 40.58% C 3 character in a p3 hybrid
__has 59.42% N 4 character in a p3 hybrid

6. A bonding orbital for C3-N4 with 1.9850 electrons
__has 44.43% C 3 character in a s0.18 p3 hybrid
__has 55.57% N 4 character in a s0.15 p3 hybrid

15. A lone pair orbital for O1 with 1.9610 electrons

16. A lone pair orbital for O1 with 1.8990 electrons

17. A lone pair orbital for S2 with 1.9978 electrons

18. A lone pair orbital for S2 with 1.9909 electrons
__made from a s0.42 p3 hybrid

19. A lone pair orbital for N4 with 1.9660 electrons

-With core pairs on: O 1 S 2 S 2 S 2 S 2 S 2 C 3 N 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 bonding donor orbital, 1, for O1-S2 with the third antibonding acceptor orbital, 109, for C3-N4 is 78.3 kJ/mol.

The interaction of the third bonding donor orbital, 6, for C3-N4 with the antibonding acceptor orbital, 104, for O1-S2 is 22.9 kJ/mol.

The interaction of lone pair donor orbital, 15, for O1 with the antibonding acceptor orbital, 107, for C3-N4 is 78.1 kJ/mol.

The interaction of the second lone pair donor orbital, 16, for O1 with the second antibonding acceptor orbital, 108, for C3-N4 is 206. kJ/mol.

The interaction of lone pair donor orbital, 19, for N4 with the antibonding acceptor orbital, 105, for O1-C3 is 93.3 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 ----- 0.160

22 ----- -0.376

21 ----- -1.130

20 ----- -4.421

19 -^-v- -7.369

18 -^-v- -7.743

17 -^-v- -8.454

16 -^-v- -9.042

15 -^-v- -10.36

14 -^-v- -12.21

13 -^-v- -12.80

12 -^-v- -15.26

11 -^-v- -19.91

10 -^-v- -22.68

9 -^-v- -28.59

8 -^-v- -157.0

7 -^-v- -157.4

6 -^-v- -157.7

5 -^-v- -210.2

4 -^-v- -269.2

3 -^-v- -377.7

2 -^-v- -510.1

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 = -566.8996753893 Hartrees