GENERAL INFO
| Title: | /AB-DB Aminoglycosides - Streptomycin +3 Aminoglycosides - Streptomycin +3 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500601 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C21H42N7O12 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 3 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2110.64173524 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2110.6417352 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 12.4041 | -12.2362 | -3.3931 | 17.7510 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 185.7352 | -155.0545 | -174.2337 | 4.9882 | 34.0275 | -4.5109 |
Report data
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