## N=S=C-

 N3 \\ S \\ C2
The ion charge is -1.

## Atomic Charges and Dipole Moment

S1 charge= 0.523
C2 charge=-0.775
N3 charge=-0.748
with a dipole moment of 0.66916 Debye

## Bond Lengths:

between S1 and C2: distance=1.599 ang___ between S1 and N3: distance=1.553 ang___
between C2 and N3: distance=3.152 ang___

## Bond Angles:

for N3-S1-C2: angle=179.9 deg___

## Bond Orders (Mulliken):

between S1 and C2: order=2.082___ between S1 and N3: order=1.327___
between C2 and N3: order=0.594___

## 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 1.9913 electrons
__has 62.33% S 1 character in a sp0.87 hybrid
__has 37.67% C 2 character in a s0.70 p3 hybrid

2. A bonding orbital for S1-C2 with 1.9945 electrons
__has 58.18% S 1 character in a p-pi orbital ( 98.85% p 1.15% d)
__has 41.82% C 2 character in a p-pi orbital ( 99.55% p 0.45% d)

3. A bonding orbital for S1-C2 with 1.9945 electrons
__has 58.18% S 1 character in a p-pi orbital ( 98.85% p 1.15% d)
__has 41.82% C 2 character in a p-pi orbital ( 99.55% p 0.45% d)

4. A bonding orbital for S1-N3 with 1.9937 electrons
__has 54.08% S 1 character in a sp1.15 hybrid
__has 45.92% N 3 character in a s0.60 p3 hybrid

12. A lone pair orbital for C2 with 1.9476 electrons

13. A lone pair orbital for N3 with 1.9547 electrons

14. A lone pair orbital for N3 with 1.6222 electrons
__made from a p-pi orbital ( 99.82% p 0.18% d)

15. A lone pair orbital for N3 with 1.6222 electrons
__made from a p-pi orbital ( 99.82% p 0.18% d)

77. A antibonding orbital for S1-C2 with 0.3249 electrons
__has 41.82% S 1 character in a p-pi orbital ( 98.85% p 1.15% d)
__has 58.18% C 2 character in a p-pi orbital ( 99.55% p 0.45% d)

78. A antibonding orbital for S1-C2 with 0.3249 electrons
__has 41.82% S 1 character in a p-pi orbital ( 98.85% p 1.15% d)
__has 58.18% C 2 character in a p-pi orbital ( 99.55% p 0.45% d)

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

#### 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 lone pair donor orbital, 12, for C2 with the antibonding acceptor orbital, 79, for S1-N3 is 101. kJ/mol.

The interaction of lone pair donor orbital, 13, for N3 with the antibonding acceptor orbital, 76, for S1-C2 is 104. kJ/mol.

The interaction of the second lone pair donor orbital, 14, for N3 with the third antibonding acceptor orbital, 78, for S1-C2 is 438. kJ/mol.

The interaction of the third lone pair donor orbital, 15, for N3 with the second antibonding acceptor orbital, 77, for S1-C2 is 438. 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.

19 ----- 7.922

18 ----- 3.980 17 ----- 3.979

16 ----- 2.981

15 -^-v- 0.122 14 -^-v- 0.121

13 -^-v- -1.950

12 -^-v- -3.795 11 -^-v- -3.797

10 -^-v- -4.945

9 -^-v- -12.59

8 -^-v- -16.84

7 -^-v- -151.2
6 -^-v- -151.2 5 -^-v- -151.2

4 -^-v- -204.1

3 -^-v- -261.8

2 -^-v- -371.7

1 -^-v- -2383.

## 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 = -490.9743323187 Hartrees