Jump to
S2C1
Energy calculated at MP2=FULL/3-21G*
| hartrees |
Energy at 0K | -2463.342458 |
Energy at 298.15K | |
HF Energy | -2463.083748 |
Nuclear repulsion energy | 84.562846 |
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/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
0.324 |
O2 |
0.000 |
0.000 |
-1.378 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2=FULL/3-21G*
| hartrees |
Energy at 0K | -2463.311330 |
Energy at 298.15K | -2463.308784 |
Nuclear repulsion energy | 81.520918 |
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/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
Se1 |
0.000 |
0.000 |
0.336 |
O2 |
0.000 |
0.000 |
-1.429 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability