Jump to
S2C1
Energy calculated at B2PLYP=FULL/3-21G*
| hartrees |
Energy at 0K | -470.865852 |
Energy at 298.15K | |
HF Energy | -470.779267 |
Nuclear repulsion energy | 43.827905 |
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 B2PLYP=FULL/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.515 |
O2 |
0.000 |
0.000 |
-1.030 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B2PLYP=FULL/3-21G*
| hartrees |
Energy at 0K | -470.821239 |
Energy at 298.15K | |
HF Energy | -470.724340 |
Nuclear repulsion energy | 43.556255 |
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 B2PLYP=FULL/3-21G*
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.518 |
O2 |
0.000 |
0.000 |
-1.037 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability