GENERAL INFO
| Title: | SP_B3S |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/79259 |
| Program: | Gaussian 16 AM64L-G16RevA.03 |
| Author: | García-Padilla, Eduardo |
| Formula: | C52H48FeN6S2 |
| Calculation type: | Single point Structure |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3259.41430720 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3259.4143072 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.7633 | -0.1979 | 14.9778 | 15.0825 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -275.8103 | -423.7533 | -320.5493 | -3.1112 | -9.9104 | 2.5241 |
Report data
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