CNS-

 C1 = N2 - S3
The ion charge is -1.

Atomic Charges and Dipole Moment

C1 charge=-0.695
N2 charge= 0.387
S3 charge=-0.691
with a dipole moment of 1.85629 Debye

Bond Lengths:

between C1 and N2: distance=1.198 ang___ between C1 and S3: distance=2.881 ang___
between N2 and S3: distance=1.683 ang___

Bond Angles:

for S3-N2-C1: angle=179.8 deg___

Bond Orders (Mulliken):

between C1 and N2: order=2.236___ between C1 and S3: order=0.087___
between N2 and S3: order=0.614___

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 C1-N2 with 1.9982 electrons
__has 33.15% C 1 character in a sp1.90 hybrid
__has 66.85% N 2 character in a sp0.82 hybrid

2. A bonding orbital for C1-N2 with 1.9945 electrons
__has 28.46% C 1 character in a p-pi orbital ( 99.46% p 0.54% d)
__has 71.54% N 2 character in a p-pi orbital ( 99.89% p 0.11% d)

3. A bonding orbital for C1-N2 with 1.9945 electrons
__has 28.46% C 1 character in a p-pi orbital ( 99.46% p 0.54% d)
__has 71.54% N 2 character in a p-pi orbital ( 99.89% p 0.11% d)

4. A bonding orbital for N2-S3 with 1.9959 electrons
__has 73.42% N 2 character in a sp1.21 hybrid
__has 26.58% S 3 character in a s0.38 p3 hybrid

12. A lone pair orbital for C1 with 1.9717 electrons

13. A lone pair orbital for S3 with 1.9853 electrons

14. A lone pair orbital for S3 with 1.9195 electrons
__made from a p-pi orbital ( 99.98% p)

15. A lone pair orbital for S3 with 1.9195 electrons
__made from a p-pi orbital ( 99.98% p)

-With core pairs on: C 1 N 2 S 3 S 3 S 3 S 3 S 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 C1 with the antibonding acceptor orbital, 79, for N2-S3 is 73.0 kJ/mol.

The interaction of lone pair donor orbital, 13, for S3 with the antibonding acceptor orbital, 76, for C1-N2 is 76.3 kJ/mol.

The interaction of the second lone pair donor orbital, 14, for S3 with the second antibonding acceptor orbital, 77, for C1-N2 is 106. kJ/mol.

The interaction of the third lone pair donor orbital, 15, for S3 with the third antibonding acceptor orbital, 78, for C1-N2 is 106. 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 ----- 8.180

18 ----- 4.892
17 ----- 4.838 16 ----- 4.838

15 -^-v- 0.174 14 -^-v- 0.173

13 -^-v- -1.779

12 -^-v- -3.971 11 -^-v- -3.972

10 -^-v- -6.033

9 -^-v- -12.51

8 -^-v- -17.57

7 -^-v- -148.7 6 -^-v- -148.7

5 -^-v- -149.2

4 -^-v- -201.8

3 -^-v- -261.2

2 -^-v- -373.1

1 -^-v- -2381.

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 = -491.1242814538 Hartrees