GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cefepime 0 Cephalosporins - Cefepime 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500246 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C19H24N6O5S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2239.36493857 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2239.3649386 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.3368 | 10.5061 | -8.9031 | 17.2189 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -93.2153 | -204.5880 | -215.8114 | 9.9041 | -48.4842 | 18.9333 |
Report data
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