GENERAL INFO
| Title: | /AB-DB Penicillins - Mezlocillin -1 Penicillins - Mezlocillin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500310 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C21H24N5O8S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2486.68348949 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2486.6834895 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 24.8225 | 9.5869 | -5.7481 | 27.2233 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -438.1151 | -241.2786 | -251.7599 | -8.2632 | 9.5591 | -0.7490 |
Report data
This HTML file
