GENERAL INFO
| Title: | /AB-DB Penicillins - Piperacillin -1 Penicillins - Piperacillin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499813 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C23H26N5O7S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2090.77108472 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2090.7710847 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 28.6013 | 11.7656 | -4.0430 | 31.1899 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -394.4259 | -251.6419 | -230.0161 | -71.4251 | -27.0605 | 9.2624 |
Report data
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