GENERAL INFO

Title: TSA2S-freq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79247
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: -5632.79086248 Eh
low model 0.422217208150 Eh
high model -5632.790862483085 Eh
low real 56.276341007025 Eh
Oniom : Extrapolated energy -5576.936738684210 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6104 -0.5603 -1.4425 3.9281

Quadrupole moment

XX YY ZZ XY XZ YZ
-413.0631 -442.1836 -416.6174 -6.3035 17.3379 -23.9566

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