GENERAL INFO
| Title: | /Ni/BS2/NHC A0 |
| Browse item: | https://iochem-bd.iciq.es:443/browse/handle/100/68989 |
| Program: | Gaussian 16 ES64L-G16RevB.01 |
| Author: | Jover Modrego, Jesús |
| Formula: | C10H16N4Ni |
| Calculation type: | Single point Structure |
| Method(s): | b3lyp nosymm cphf - Grimme-D3 |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
Polarizable Continuum Model (PCM)
| Model: | PCM |
| Atomic radii | SMD-Coulomb. |
| Solvent | 1,4-Dioxane |
| Eps= 2.209900 | |
| Eps(inf)= 2.023222 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2118.33439981 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2118.3343998 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 0.0001 | -0.0041 | -0.0005 | 0.0042 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -72.2731 | -92.1787 | -92.1387 | -0.0112 | 0.0264 | 2.9339 |
Report data
This HTML file
