GENERAL INFO
| Title: | /AB-DB Penicillins - Pivampicillin 0 Penicillins - Pivampicillin 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499983 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C22H29N3O6S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1869.66153268 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1869.6615327 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 3.1231 | 3.5062 | -0.2082 | 4.7000 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -171.6154 | -201.6522 | -198.1321 | -7.7935 | -15.3369 | -3.5038 |
Report data
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