GENERAL INFO

Title: B1Sfrz-T
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79238
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: C53H48FeN6OS2
Calculation type: Single point Structure
Method(s): UB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -3372.07752546 Eh
Zero-point correction 0.889583 Eh
Thermal correction to Energy 0.944133 Eh
Thermal correction to Enthalpy 0.945077 Eh
Thermal correction to Gibbs Free Energy 0.795801 Eh
Sum of electronic and zero-point Energies -3371.187943 Eh
Sum of electronic and thermal Energies -3371.133392 Eh
Sum of electronic and thermal Enthalpies -3371.132448 Eh
Sum of electronic and thermal Free Energies -3371.281725 Eh

Spin

S^2

S**2 before annihilation = 2.0082

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6279 0.4151 16.1376 16.5456

Quadrupole moment

XX YY ZZ XY XZ YZ
-278.6236 -419.0136 -309.7420 -43.2390 -2.1311 -1.8701

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