Jump to
S2C1
Energy calculated at MP2/6-31G(2df,p)
| hartrees |
Energy at 0K | -472.700276 |
Energy at 298.15K | |
HF Energy | -472.346665 |
Nuclear repulsion energy | 45.169217 |
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 MP2/6-31G(2df,p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.500 |
O2 |
0.000 |
0.000 |
-1.000 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/6-31G(2df,p)
| hartrees |
Energy at 0K | -472.662103 |
Energy at 298.15K | |
HF Energy | -472.275399 |
Nuclear repulsion energy | 44.438267 |
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 MP2/6-31G(2df,p)
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.508 |
O2 |
0.000 |
0.000 |
-1.016 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability