GENERAL INFO
| Title: | im3-trans-tz |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/315312 |
| 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: | -2468.59089823 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -2468.5908982 | Eh |
Spin
S^2
S**2 before annihilation = -0.0000Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -6.2229 | -24.3801 | 8.9779 | 26.7155 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -164.4579 | -280.9381 | -280.1602 | -24.6942 | 1.1405 | -4.4542 |
Report data
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