Jump to
S2C1
Energy calculated at CCSD(T)=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -472.941656 |
Energy at 298.15K | -472.941654 |
HF Energy | -472.415423 |
Nuclear repulsion energy | 45.509370 |
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 CCSD(T)=FULL/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.496 |
O2 |
0.000 |
0.000 |
-0.992 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)=FULL/cc-pVQZ
| hartrees |
Energy at 0K | -472.905388 |
Energy at 298.15K | |
HF Energy | -472.346421 |
Nuclear repulsion energy | 45.137503 |
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 CCSD(T)=FULL/cc-pVQZ
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.500 |
O2 |
0.000 |
0.000 |
-1.000 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability