GENERAL INFO
| Title: | /AB-DB Aminoglycosides - Isepamicin +4 Aminoglycosides - Isepamicin +4 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500491 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C22H47N5O12 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 4 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2041.77942616 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2041.7794262 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 26.2331 | -14.6185 | -12.4391 | 32.5055 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 148.1534 | 109.5996 | -187.5983 | -46.0022 | -14.5094 | 23.2764 |
Report data
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