GENERAL INFO
| Title: | S_TPSSh |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/538 |
| Program: | Gaussian 09 AM64L-G09RevC.01 |
| Author: | Stanczak, Agnieszka |
| Formula: | |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: |
JOB |
Energies
Spin
Mulliken atomic spin densities
S^2
S**2 before annihilation = 0.7522Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -43.1477 | 143.8696 | -277.4046 | 315.4576 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 126.3995 | 4059.0649 | 15778.6269 | -1276.4252 | 2468.2704 | -8298.2911 |
Report data
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