GENERAL INFO

Title: A2S-iso-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79294
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: C53H46Cu192FeN6OS2
Calculation type: Single point Structure
Method(s): ONIOM B3LYP UFF

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: -5632.78450927 Eh
low model 0.382295628324 Eh
high model -5632.784509271185 Eh
low real 56.233210668902 Eh
Oniom : Extrapolated energy -5576.933594230608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4847 -5.1124 -3.0229 6.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-400.4033 -474.3089 -412.3128 3.6440 18.3124 -25.8871

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