GENERAL INFO
| Title: | im4-trans-tz |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/315309 |
| Program: | Gaussian 16 ES64L-G16RevC.02 |
| Author: | Phung, Quan |
| Formula: | C36H35N2O3PS |
| Calculation type: | Single point Structure |
| Method(s): | UB3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 0 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -2468.58797315 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2468.5879731 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -12.1719 | -6.3543 | -7.3897 | 15.5929 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -182.5638 | -257.7523 | -252.1194 | -30.9481 | -3.7039 | 8.9402 |
Report data
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