GENERAL INFO

Title: FeOxoQuartet_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305558
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C21H15FeN4OS
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 4

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1625.29166750 Eh

Spin

S^2

S**2 before annihilation = 3.7819

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0440 -0.0855 2.2478 2.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6345 -148.4221 -190.4751 0.4563 1.1106 -2.3121

JOB |

Energies

Energy Value Units
SCF Done: -1625.29166750 Eh
Zero-point correction 0.317319 Eh
Thermal correction to Energy 0.339754 Eh
Thermal correction to Enthalpy 0.340698 Eh
Thermal correction to Gibbs Free Energy 0.266121 Eh
Sum of electronic and zero-point Energies -1624.974349 Eh
Sum of electronic and thermal Energies -1624.951913 Eh
Sum of electronic and thermal Enthalpies -1624.950969 Eh
Sum of electronic and thermal Free Energies -1625.025546 Eh

Spin

S^2

S**2 before annihilation = 3.7819

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0440 -0.0855 2.2478 2.4799

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6345 -148.4221 -190.4751 0.4563 1.1106 -2.3121

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