GENERAL INFO

Title: B1S
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/79284
Program: Gaussian 16 AM64L-G16RevA.03
Author: García-Padilla, Eduardo
Formula: C53H48FeN6OS2
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: -3372.08548940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1901 -0.2109 15.2353 15.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.5415 -416.9690 -311.1483 -16.5485 -3.3187 -4.1726

JOB |

Energies

Energy Value Units
SCF Done: -3372.08548940 Eh
Zero-point correction 0.890123 Eh
Thermal correction to Energy 0.946280 Eh
Thermal correction to Enthalpy 0.947224 Eh
Thermal correction to Gibbs Free Energy 0.795063 Eh
Sum of electronic and zero-point Energies -3371.195366 Eh
Sum of electronic and thermal Energies -3371.139209 Eh
Sum of electronic and thermal Enthalpies -3371.138265 Eh
Sum of electronic and thermal Free Energies -3371.290427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1901 -0.2109 15.2353 15.5671

Quadrupole moment

XX YY ZZ XY XZ YZ
-281.5415 -416.9690 -311.1483 -16.5484 -3.3187 -4.1726

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