GENERAL INFO
| Title: | /AB-DB Siderophores - Enterobactin -3 Siderophores - Enterobactin -3 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500707 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C30H21FeN3O15 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -3 4 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3712.29011891 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3712.2901189 | Eh |
Spin
S^2
S**2 before annihilation = 3.7805Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 9.4277 | 2.9196 | 1.6492 | 10.0063 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -433.8163 | -414.4414 | -400.5033 | -1.5499 | 7.0843 | -0.6906 |
Report data
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