Jump to
S2C1
Energy calculated at CCSD=FULL/aug-cc-pV(T+d)Z
| hartrees |
Energy at 0K | -472.920663 |
Energy at 298.15K | |
HF Energy | -472.411422 |
Nuclear repulsion energy | 45.885447 |
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 CCSD=FULL/aug-cc-pV(T+d)Z
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.492 |
O2 |
0.000 |
0.000 |
-0.984 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD=FULL/aug-cc-pV(T+d)Z
| hartrees |
Energy at 0K | -472.880107 |
Energy at 298.15K | |
HF Energy | -472.343338 |
Nuclear repulsion energy | 45.643744 |
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 CCSD=FULL/aug-cc-pV(T+d)Z
Point Group is C∞v
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
S1 |
0.000 |
0.000 |
0.495 |
O2 |
0.000 |
0.000 |
-0.989 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability