GENERAL INFO
| Title: | /AB-DB Penicillins - Carbenicillin -2 Penicillins - Carbenicillin -2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500256 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C17H16N2O6S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1616.56700908 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1616.5670091 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.1314 | 3.8800 | -7.7116 | 11.8593 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -349.6683 | -189.0201 | -188.8388 | 35.9515 | 3.8775 | -9.6560 |
Report data
This HTML file
