Jump to
S2C1
Energy calculated at MP3=FULL/6-31+G**
| hartrees |
Energy at 0K | -795.285325 |
Energy at 298.15K | -795.285249 |
HF Energy | -795.016713 |
Nuclear repulsion energy | 70.809430 |
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 MP3=FULL/6-31+G**
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.950 |
S2 |
0.000 |
0.000 |
-0.950 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP3=FULL/6-31+G**
| hartrees |
Energy at 0K | -795.253118 |
Energy at 298.15K | -795.253033 |
HF Energy | -794.963835 |
Nuclear repulsion energy | 70.379129 |
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 MP3=FULL/6-31+G**
Point Group is D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.954 |
S2 |
0.000 |
0.000 |
-0.954 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability