GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cefadroxil 0 Cephalosporins - Cefadroxil 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500645 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C16H17N3O5S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1558.41463841 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1558.4146384 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -34.8563 | -2.1688 | -2.0338 | 34.9829 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -198.5114 | -125.7859 | -145.7243 | 48.7973 | -16.3677 | -11.1081 |
Report data
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