Jump to
S2C1
Energy calculated at QCISD/6-311G**
| hartrees |
Energy at 0K | -2474.935851 |
Energy at 298.15K | |
HF Energy | -2474.619290 |
Nuclear repulsion energy | 86.956074 |
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) |
Se1 |
0.000 |
0.000 |
0.315 |
O2 |
0.000 |
0.000 |
-1.340 |
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 | -2474.898538 |
Energy at 298.15K | -2474.896044 |
Nuclear repulsion energy | 86.182151 |
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) |
Se1 |
0.000 |
0.000 |
0.318 |
O2 |
0.000 |
0.000 |
-1.352 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability