All results from a given calculation for NSO (sulfinyl amidogen)
using model chemistry: MP2/6-311+G(3df,2p)
19 10 17 12 22
States and conformations
State |
Conformation |
minimum conformation |
conformer description |
state description |
1 |
1 |
yes |
CS |
2A' |
Energy calculated at MP2/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -527.374348 |
Energy at 298.15K | |
HF Energy | -526.747449 |
Nuclear repulsion energy | 97.633495 |
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 MP2/6-311+G(3df,2p)
Geometric Data calculated at MP2/6-311+G(3df,2p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.149 |
0.000 |
N2 |
1.433 |
0.351 |
0.000 |
O3 |
-1.254 |
-0.605 |
0.000 |
Atom - Atom Distances (Å)
|
S1 |
N2 |
O3 |
S1 | | 1.4472 | 1.4633 |
N2 | 1.4472 | | 2.8520 | O3 | 1.4633 | 2.8520 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
S1 |
O3 |
156.997 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability