GENERAL INFO

Title: FeOHanionradical_log
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/305546
Program: Gaussian 16 ES64L-G16RevC.01
Author: Tantillo, Dean
Formula: C21H16FeN4OS
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: -1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1626.04911249 Eh

Spin

S^2

S**2 before annihilation = 0.7759

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1292 0.0004 -0.4048 0.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5003 -184.0337 -210.8468 -0.0002 -3.5073 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -1626.04911249 Eh
Zero-point correction 0.326549 Eh
Thermal correction to Energy 0.349576 Eh
Thermal correction to Enthalpy 0.350520 Eh
Thermal correction to Gibbs Free Energy 0.275877 Eh
Sum of electronic and zero-point Energies -1625.722564 Eh
Sum of electronic and thermal Energies -1625.699537 Eh
Sum of electronic and thermal Enthalpies -1625.698593 Eh
Sum of electronic and thermal Free Energies -1625.773236 Eh

Spin

S^2

S**2 before annihilation = 0.7759

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1292 0.0004 -0.4048 0.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-182.5003 -184.0337 -210.8468 -0.0002 -3.5073 0.0034

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