Jump to
S2C1
Energy calculated at CISD/daug-cc-pVDZ
| hartrees |
Energy at 0K | -472.664629 |
Energy at 298.15K | |
HF Energy | -472.363332 |
Nuclear repulsion energy | 44.740218 |
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 CISD/daug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.505 |
O2 |
0.000 |
0.000 |
-1.009 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CISD/daug-cc-pVDZ
| hartrees |
Energy at 0K | -472.617966 |
Energy at 298.15K | |
HF Energy | -472.296057 |
Nuclear repulsion energy | 44.574259 |
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 CISD/daug-cc-pVDZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.507 |
O2 |
0.000 |
0.000 |
-1.013 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability