GENERAL INFO
| Title: | /AB-DB Penicillins - Pivmecillinam +1 Penicillins - Pivmecillinam +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500725 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C21H34N3O5S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1759.13001281 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1759.1300128 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 18.2225 | -1.1036 | -2.2717 | 18.3966 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -10.3492 | -180.2144 | -180.5878 | 2.2580 | 1.5697 | -4.1734 |
Report data
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