Jump to
S2C1
Energy calculated at MP2=FULL/3-21G*
| hartrees |
Energy at 0K | -149.034392 |
Energy at 298.15K | -149.034334 |
HF Energy | -148.742768 |
Nuclear repulsion energy | 24.332675 |
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 D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.696 |
O2 |
0.000 |
0.000 |
-0.696 |
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 | -148.994582 |
Energy at 298.15K | -148.994374 |
HF Energy | -148.628734 |
Nuclear repulsion energy | 22.780971 |
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 D∞h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
O1 |
0.000 |
0.000 |
0.743 |
O2 |
0.000 |
0.000 |
-0.743 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability