GENERAL INFO

Title: A2S-iso
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79293
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: C53H46Cu192FeN6OS2
Calculation type: Geometry optimization Minimum
Method(s): ONIOM B3LYP UFF

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1 0 1 0 1

QM/MM section

JOB |

Energies

Energy Value Units
SCF Done: -5632.78450700 Eh
low model 0.382283617503 Eh
high model -5632.784506999526 Eh
low real 56.233196692786 Eh
Oniom : Extrapolated energy -5576.933593924243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2639 -4.7782 -3.2135 5.8953

Quadrupole moment

XX YY ZZ XY XZ YZ
-399.3203 -474.7387 -410.1988 4.2622 19.2222 -24.9665

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