GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cefozopran 0 Cephalosporins - Cefozopran 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500569 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C19H17N9O5S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2399.37227210 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2399.3722721 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -8.6897 | 17.5543 | -1.8706 | 19.6764 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -84.0107 | -216.4224 | -216.2651 | -35.0919 | -20.4051 | -17.4979 |
Report data
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