GENERAL INFO
| Title: | /AB-DB Cephalosporins - Nitrocefin -1 Cephalosporins - Nitrocefin -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500199 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C21H15N4O8S2 |
| 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: | -2426.29745913 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2426.2974591 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 14.1785 | -10.2028 | -2.4962 | 17.6453 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -358.7321 | -252.2699 | -222.1293 | 2.7745 | 18.9147 | -1.6779 |
Report data
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