GENERAL INFO
| Title: | TS2_TPSSh |
| Browse item: | https://iochem.udg.edu:8443/browse/handle/100/526 |
| 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 = 0.7539Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -43.0726 | 142.5817 | -275.5400 | 313.2205 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| 86.3008 | 3975.3042 | 15574.1648 | -1271.9589 | 2460.9993 | -8170.5944 |
Report data
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