Jump to
S2C1
Energy calculated at QCISD/3-21G
| | hartrees |
| Energy at 0K | -2463.061705 |
| Energy at 298.15K | |
| HF Energy | -2462.876876 |
| Nuclear repulsion energy | 82.461304 |
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/3-21G
Point Group is C∞v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Se1 |
0.000 |
0.000 |
0.332 |
| O2 |
0.000 |
0.000 |
-1.413 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/3-21G
| | hartrees |
| Energy at 0K | -2463.026948 |
| Energy at 298.15K | -2463.024429 |
| Nuclear repulsion energy | 82.374098 |
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/3-21G
Point Group is C∞v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Se1 |
0.000 |
0.000 |
0.333 |
| O2 |
0.000 |
0.000 |
-1.415 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability