GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cefiderocol -1 Cephalosporins - Cefiderocol -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500193 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C30H33ClN7O10S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -3555.09466177 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -3555.0946618 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 29.8632 | 28.1828 | -13.1436 | 43.1142 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -390.2368 | -331.3544 | -356.0028 | -45.4428 | 64.3894 | 60.8208 |
Report data
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