GENERAL INFO
| Title: | thb-TS1 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1416 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Sangita, Kachhap |
| Formula: | C1870H3570FeN471O889S19 |
| Calculation type: | Single point Structure |
| Method(s): | ONIOM B3LYP AMBER - Grimme-D3(BJ) |
MOLECULAR INFO
| Charge / Multiplicity: | -17 5 1 5 1 5 |
QM/MM section
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3595.80932778 | Eh |
| low model | 13.776981427866 | Eh |
| high model | -3346.132934495241 | Eh |
| low real | 2.853038145687 | Eh |
| Oniom : Extrapolated energy | -3357.056877777421 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -235.8994119 | Eh |
Spin
S^2
S**2 before annihilation = 6.7939Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -511.4951 | -259.7019 | -173.7381 | 599.3807 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -9461.4345 | -23637.8339 | -18295.7573 | -5656.0852 | 1990.9841 | -4213.0680 |
Report data
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