GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cefteram pivoxil 0 Cephalosporins - Cefteram pivoxil 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500689 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C22H27N9O7S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2670.25031484 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2670.2503148 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.6354 | 0.4423 | 0.0853 | 0.7789 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -184.5640 | -252.8657 | -246.9736 | 14.4528 | -8.2974 | -0.2671 |
Report data
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