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S2C1
Energy calculated at MP2=FULL/STO-3G
| hartrees |
Energy at 0K | -786.383652 |
Energy at 298.15K | |
HF Energy | -786.315095 |
Nuclear repulsion energy | 68.975023 |
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/STO-3G
Geometric Data calculated at MP2=FULL/STO-3G
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.982 |
S2 |
0.000 |
0.000 |
-0.982 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/STO-3G
| hartrees |
Energy at 0K | -786.351075 |
Energy at 298.15K | -786.350945 |
Nuclear repulsion energy | 67.950276 |
The energy at 298.15K was derived from the energy at 0K
and an integrated heat capacity that used the calculated vibrational frequencies.
Geometric Data calculated at MP2=FULL/STO-3G
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.997 |
S2 |
0.000 |
0.000 |
-0.997 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability