GENERAL INFO

Title: FeOHsinglet_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305548
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C21H16FeN4OS
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1625.92612642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0984 0.2445 1.1409 1.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9023 -151.4177 -188.1079 -0.2004 -3.7919 2.0269

JOB |

Energies

Energy Value Units
SCF Done: -1625.92612642 Eh
Zero-point correction 0.329108 Eh
Thermal correction to Energy 0.351540 Eh
Thermal correction to Enthalpy 0.352485 Eh
Thermal correction to Gibbs Free Energy 0.280026 Eh
Sum of electronic and zero-point Energies -1625.597018 Eh
Sum of electronic and thermal Energies -1625.574586 Eh
Sum of electronic and thermal Enthalpies -1625.573642 Eh
Sum of electronic and thermal Free Energies -1625.646101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0984 0.2445 1.1409 1.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.9023 -151.4177 -188.1079 -0.2004 -3.7919 2.0269

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