GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cefotiam 0 Cephalosporins - Cefotiam 0 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500027 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C18H23N9O4S3 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2687.85579765 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2687.8557977 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -29.3377 | 20.1055 | -5.7576 | 36.0289 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -32.6092 | -260.0069 | -224.5687 | -32.4940 | 70.8127 | -45.1120 |
Report data
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