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S2C1
Energy calculated at CCSD(T)=FULL/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -472.994981 |
Energy at 298.15K | |
HF Energy | -472.399978 |
Nuclear repulsion energy | 45.573161 |
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(T)=FULL/6-311+G(3df,2p)
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 |
-0.991 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at CCSD(T)=FULL/6-311+G(3df,2p)
| hartrees |
Energy at 0K | -472.957590 |
Energy at 298.15K | |
HF Energy | -472.330897 |
Nuclear repulsion energy | 45.183666 |
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(T)=FULL/6-311+G(3df,2p)
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 |
-0.999 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability