GENERAL INFO
| Title: | /AB-DB Cephalosporins - Cefdinir -2 Cephalosporins - Cefdinir -2 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500341 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C14H12N5O5S2 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -2 2 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1986.89003613 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1986.8900361 | Eh |
Spin
S^2
S**2 before annihilation = 0.7617Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.5369 | 6.8768 | -6.6041 | 11.5601 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -379.9679 | -203.6976 | -191.6835 | 29.6591 | -15.5801 | -0.9450 |
Report data
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