GENERAL INFO
| Title: | //gas_molsimps Mn_32a_35//gas_molsimps/Mn_32a_35 OH//gas_molsimps/Mn_32a_35/OH HS Mn_32a_35_OH_HSgas |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/195678 |
| Program: | Gaussian 09 ES64L-G09RevE.01 |
| Author: | Craig, Michael |
| Formula: | C15H10MnN5O5 |
| Calculation type: | Single point Structure |
| Method(s): | UTPSSh |
MOLECULAR INFO
| Charge / Multiplicity: | 0 5 |
Full point group
| Full point group | C1 | NOp | 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -1331.59395244 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -1331.5939524 | Eh |
Spin
S^2
S**2 before annihilation = 6.0664Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| 6.2204 | 3.6785 | 1.0352 | 7.3004 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -114.1302 | -125.8650 | -206.6037 | -20.0982 | 2.9191 | -15.8479 |
Report data
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