GENERAL INFO

Title: SP_TSA2S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79249
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: C53H46Cu192FeN6OS2
Calculation type: Single point Structure
Method(s): ONIOM B3LYP UFF - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1 0 1 0 1

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -5633.18001312 Eh
low model 0.422217208149 Eh
high model -5633.180013116453 Eh
low real 56.276341007027 Eh
Oniom : Extrapolated energy -5577.325889317574 Eh

Energy Value Units
HF 0.4222172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8544 -2.3378 -1.7937 4.8517

Quadrupole moment

XX YY ZZ XY XZ YZ
-418.0730 -457.4819 -418.8198 -1.6567 18.1288 -24.3149

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