Jump to
S2C1
Energy calculated at MP2=FULL/6-31G
| hartrees |
Energy at 0K | -795.066464 |
Energy at 298.15K | -795.066256 |
HF Energy | -794.939879 |
Nuclear repulsion energy | 63.693684 |
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 D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
1.063 |
S2 |
0.000 |
0.000 |
-1.063 |
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 | -795.037937 |
Energy at 298.15K | -795.037679 |
Nuclear repulsion energy | 62.461144 |
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 D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
1.084 |
S2 |
0.000 |
0.000 |
-1.084 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability