GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cefditoren -1 Cephalosporins - Cefditoren -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500100 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C19H17N6O5S3 |
| 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: | -2633.43130788 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2633.4313079 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 10.9470 | -12.6186 | -1.8566 | 16.8081 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -241.4286 | -264.4614 | -224.3470 | 38.5990 | 28.0292 | -2.8127 |
Report data
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