Jump to
S2C1
Energy calculated at QCISD/6-31G
| hartrees |
Energy at 0K | -2472.309561 |
Energy at 298.15K | |
HF Energy | -2472.115987 |
Nuclear repulsion energy | 81.134176 |
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/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
0.338 |
O2 |
0.000 |
0.000 |
-1.436 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at QCISD/6-31G
| hartrees |
Energy at 0K | -2472.274467 |
Energy at 298.15K | -2472.271927 |
Nuclear repulsion energy | 81.246060 |
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/6-31G
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
0.337 |
O2 |
0.000 |
0.000 |
-1.434 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability