Jump to
S2C1
Energy calculated at MP2=FULL/6-31G**
| | hartrees |
| Energy at 0K | -2472.698984 |
| Energy at 298.15K | |
| HF Energy | -2472.375544 |
| Nuclear repulsion energy | 86.047943 |
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 MP2=FULL/6-31G**
Point Group is C∞v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Se1 |
0.000 |
0.000 |
0.319 |
| O2 |
0.000 |
0.000 |
-1.354 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/6-31G**
| | hartrees |
| Energy at 0K | -2472.665038 |
| Energy at 298.15K | -2472.662511 |
| Nuclear repulsion energy | 84.066629 |
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 MP2=FULL/6-31G**
Point Group is C∞v
Cartesians (Å)
| Atom |
x (Å) |
y (Å) |
z (Å) |
| Se1 |
0.000 |
0.000 |
0.326 |
| O2 |
0.000 |
0.000 |
-1.386 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability