GENERAL INFO

Title: A1S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79297
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: -5632.82848950 Eh
low model 0.533028419029 Eh
high model -5632.828489501309 Eh
low real 56.384040660916 Eh
Oniom : Extrapolated energy -5576.977477259423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5057 -3.1770 -1.6245 3.8729

Quadrupole moment

XX YY ZZ XY XZ YZ
-394.8531 -452.7148 -414.2134 0.2918 12.5414 -29.2485

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