All results from a given calculation for NSO (sulfinyl amidogen)
using model chemistry: MP2=FULL/aug-cc-pVQZ
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=FULL/aug-cc-pVQZ
| hartrees |
Energy at 0K | -527.553096 |
Energy at 298.15K | |
HF Energy | -526.804858 |
Nuclear repulsion energy | 99.767689 |
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=FULL/aug-cc-pVQZ
Geometric Data calculated at MP2=FULL/aug-cc-pVQZ
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.268 |
0.000 |
N2 |
1.391 |
-0.031 |
0.000 |
O3 |
-1.217 |
-0.509 |
0.000 |
Atom - Atom Distances (Å)
|
S1 |
N2 |
O3 |
S1 | | 1.4224 | 1.4436 |
N2 | 1.4224 | | 2.6506 | O3 | 1.4436 | 2.6506 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N2 |
S1 |
O3 |
135.291 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability