Jump to
S2C1
Energy calculated at B2PLYP=FULL/aug-cc-pV(T+d)Z
| hartrees |
Energy at 0K | -473.285207 |
Energy at 298.15K | |
HF Energy | -473.121280 |
Nuclear repulsion energy | 45.399871 |
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 B2PLYP=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 |
0.497 |
O2 |
0.000 |
0.000 |
-0.995 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at B2PLYP=FULL/aug-cc-pV(T+d)Z
| hartrees |
Energy at 0K | -473.242545 |
Energy at 298.15K | |
HF Energy | -473.067747 |
Nuclear repulsion energy | 45.169539 |
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 B2PLYP=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 |
0.500 |
O2 |
0.000 |
0.000 |
-1.000 |
Atom - Atom Distances (Å)
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability