GENERAL INFO
| Title: | /AB-DB Penicillins - Azlocillin -1 Penicillins - Azlocillin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500353 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C20H22N5O6S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1898.81748320 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1898.8174832 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -26.7495 | 8.0991 | 0.7762 | 27.9595 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -325.1652 | -215.3560 | -203.0636 | 62.9362 | -2.9371 | -5.0762 |
Report data
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