GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cephalosporin C -2 Cephalosporins - Cephalosporin C -2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500536 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C16H13N3O8S |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -2 1 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1781.64659617 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1781.6465962 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -20.1093 | -0.7967 | 1.6120 | 20.1896 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -506.6130 | -233.0142 | -183.0220 | 40.0606 | 8.9525 | -4.5743 |
Report data
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