GENERAL INFO
| Title: | FeOHinCHCl3_log |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/305550 |
| Program: | Gaussian 16 ES64L-G16RevC.01 |
| Author: | Tantillo, Dean |
| Formula: | C21H16FeN4OS |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 3 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1625.97747865 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1625.9774787 | Eh |
Spin
S^2
S**2 before annihilation = 2.0330Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -1.9442 | 0.6354 | 1.8331 | 2.7466 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -142.7649 | -144.3225 | -189.6021 | 0.2253 | -0.9679 | -4.4775 |
Report data
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