GENERAL INFO
| Title: | streptomycin_CONF323_water |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/452158 |
| Program: | Gaussian 16 EM64L-G16RevC.01 |
| Author: | Alcamí, Manuel |
| Formula: | C21H40N7O12 |
| Calculation type: | Geometry optimization Minimum |
| Method(s): | RB3LYP - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
Full point group
| Full point group | C1 | NOp | 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | Water |
| Eps= 78.355300 | |
| Eps(inf)= 1.777849 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2110.94638230 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.8555 | 5.1168 | 3.1011 | 7.1178 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -138.2049 | -197.4687 | -237.7445 | -0.7176 | -4.8771 | 17.5468 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2110.94638230 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -3.8555 | 5.1168 | 3.1011 | 7.1178 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -138.2049 | -197.4687 | -237.7445 | -0.7176 | -4.8771 | 17.5468 |
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