GENERAL INFO

Title: SP_TSA2T
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79248
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 3 0 3 0 3

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -5633.20012239 Eh
low model 0.401279856454 Eh
high model -5633.200122388524 Eh
low real 56.250350871579 Eh
Oniom : Extrapolated energy -5577.351051373398 Eh

Energy Value Units
HF 0.4012799 Eh

Spin

S^2

S**2 before annihilation = 2.8311

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5611 -4.4853 -3.3487 5.8111

Quadrupole moment

XX YY ZZ XY XZ YZ
-409.5322 -476.9739 -416.6169 1.9759 16.5155 -29.0483

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