Jump to
S2C1
Energy calculated at CID/daug-cc-pVTZ
| hartrees |
Energy at 0K | -472.765907 |
Energy at 298.15K | |
HF Energy | -472.406822 |
Nuclear repulsion energy | 45.931961 |
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 CID/daug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.492 |
O2 |
0.000 |
0.000 |
-0.983 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CID/daug-cc-pVTZ
| hartrees |
Energy at 0K | -472.720299 |
Energy at 298.15K | |
HF Energy | -472.339226 |
Nuclear repulsion energy | 45.757885 |
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 CID/daug-cc-pVTZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.493 |
O2 |
0.000 |
0.000 |
-0.987 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability