All results from a given calculation for NNS (Nitrogen sulfide)
using model chemistry: MP3/6-31+G**
19 10 17 12 22
States and conformations
| State |
Conformation |
minimum conformation |
conformer description |
state description |
| 1 |
1 |
yes |
C*V |
1Σ |
Energy calculated at MP3/6-31+G**
| | hartrees |
| Energy at 0K | -506.817092 |
| Energy at 298.15K | |
| HF Energy | -506.367817 |
| Nuclear repulsion energy | 81.886512 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3/6-31+G**
Geometric Data calculated at MP3/6-31+G**
Point Group is C∞v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| N1 |
0.000 |
0.000 |
-1.724 |
| N2 |
0.000 |
0.000 |
-0.608 |
| S3 |
0.000 |
0.000 |
1.020 |
Atom - Atom Distances (Å)
| |
N1 |
N2 |
S3 |
| N1 | | 1.1164 | 2.7441 |
N2 | 1.1164 | | 1.6277 | S3 | 2.7441 | 1.6277 | |
More geometry information
Calculated Bond Angles
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
| N1 |
N2 |
S3 |
180.000 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability