GENERAL INFO
| Title: | /AB-DB Cephalosporins - Ceftriaxone -1 Cephalosporins - Ceftriaxone -1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/499899 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C18H17N8O7S3 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | -1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2855.26672550 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2855.2667255 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -16.7956 | 1.8506 | -12.8129 | 21.2059 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -388.9670 | -205.6957 | -253.8772 | -25.0129 | -15.5011 | -15.4067 |
Report data
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