GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cefpiramide -1 Cephalosporins - Cefpiramide -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499947 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C25H23N8O7S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2727.53460131 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2727.5346013 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -22.2187 | 7.5894 | 4.4573 | 23.8985 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -285.9043 | -327.0148 | -241.8850 | 54.9545 | -3.0970 | -27.6725 |
Report data
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