Jump to
S2C1
Energy calculated at QCISD/6-311G**
| hartrees |
Energy at 0K | -472.683022 |
Energy at 298.15K | -472.683018 |
HF Energy | -472.364699 |
Nuclear repulsion energy | 45.075174 |
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 QCISD/6-311G**
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.501 |
O2 |
0.000 |
0.000 |
-1.002 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/6-311G**
| hartrees |
Energy at 0K | -472.642469 |
Energy at 298.15K | |
HF Energy | -472.297366 |
Nuclear repulsion energy | 44.723411 |
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 QCISD/6-311G**
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 |
-1.010 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability