GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cefmetazole -1 Cephalosporins - Cefmetazole -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500102 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C15H16N7O5S3 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2535.15822375 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2535.1582238 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -0.2446 | -0.4516 | -12.0667 | 12.0777 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -253.2618 | -216.8777 | -252.7379 | 23.0243 | 38.2462 | 6.9257 |
Report data
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