GENERAL INFO

Title: B3S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79280
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: C52H48FeN6S2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -3258.72478964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9085 -0.1436 15.1869 15.3071

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.5062 -409.9739 -311.4598 -3.1293 -10.0089 2.8667

JOB |

Energies

Energy Value Units
SCF Done: -3258.72478964 Eh
Zero-point correction 0.884142 Eh
Thermal correction to Energy 0.937439 Eh
Thermal correction to Enthalpy 0.938383 Eh
Thermal correction to Gibbs Free Energy 0.792817 Eh
Sum of electronic and zero-point Energies -3257.840647 Eh
Sum of electronic and thermal Energies -3257.787351 Eh
Sum of electronic and thermal Enthalpies -3257.786406 Eh
Sum of electronic and thermal Free Energies -3257.931973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9085 -0.1435 15.1869 15.3070

Quadrupole moment

XX YY ZZ XY XZ YZ
-261.5063 -409.9739 -311.4598 -3.1294 -10.0089 2.8666

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