GENERAL INFO
| Title: | thb-TS2 |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/1414 |
| 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: | -3595.82365356 | Eh |
| low model | 79.668215852196 | Eh |
| high model | -3346.163211178606 | Eh |
| low real | 68.759968675409 | Eh |
| Oniom : Extrapolated energy | -3357.071458355393 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -169.9922265 | Eh |
Spin
S^2
S**2 before annihilation = 6.5894Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -510.2466 | -257.9112 | -171.5830 | 596.9175 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -9458.7116 | -23642.7026 | -18300.6956 | -5652.1764 | 1983.9666 | -4218.2599 |
Report data
This HTML file
