GENERAL INFO
| Title: | /AB-DB Penicillins - Bacampicillin +1 Penicillins - Bacampicillin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500327 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C21H28N3O7S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1905.96096354 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1905.9609635 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 22.7526 | 2.5412 | 2.0864 | 22.9889 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -9.7757 | -153.6783 | -181.1925 | 37.9198 | -8.2232 | 0.3435 |
Report data
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