GENERAL INFO
| Title: | SP_B1T |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79261 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | García-Padilla, Eduardo |
| Formula: | C53H48FeN6OS2 |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3372.81020451 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3372.8102045 | Eh |
Spin
S^2
S**2 before annihilation = 2.0872Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -2.0707 | -0.1094 | 14.5153 | 14.6627 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -312.9171 | -420.6417 | -336.5842 | -13.5088 | -4.2050 | -4.7463 |
Report data
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