GENERAL INFO

Title: /CHD/crossed/TS/antiferro FeIIIOH_CHD_NCS_CROSSED_TS_antiferro
Browse item: https://iochem.udg.edu:8443/browse/handle/100/6044
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wojdyła, Zuzanna
Formula: C21H40FeN5OS
Calculation type: Geometry optimization TS
Method(s): UB3LYP
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 5

JOB |

Energies

Energy Value Units
SCF Done: -2834.10072119 Eh
Zero-point correction 0.606056 Eh
Thermal correction to Energy 0.638204 Eh
Thermal correction to Enthalpy 0.639148 Eh
Thermal correction to Gibbs Free Energy 0.541438 Eh
Sum of electronic and zero-point Energies -2833.494666 Eh
Sum of electronic and thermal Energies -2833.462517 Eh
Sum of electronic and thermal Enthalpies -2833.461573 Eh
Sum of electronic and thermal Free Energies -2833.559283 Eh

Spin

S^2

S**2 before annihilation = 6.3188

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.2598 0.9303 -0.2096 19.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9305 -159.7623 -160.6009 2.0222 -14.8855 0.5953

JOB |

Energies

Energy Value Units
SCF Done: -2834.10072119 Eh
Zero-point correction 0.606056 Eh
Thermal correction to Energy 0.638204 Eh
Thermal correction to Enthalpy 0.639148 Eh
Thermal correction to Gibbs Free Energy 0.541438 Eh
Sum of electronic and zero-point Energies -2833.494666 Eh
Sum of electronic and thermal Energies -2833.462517 Eh
Sum of electronic and thermal Enthalpies -2833.461573 Eh
Sum of electronic and thermal Free Energies -2833.559283 Eh

Spin

S^2

S**2 before annihilation = 6.3188

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
19.2598 0.9303 -0.2096 19.2834

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9306 -159.7623 -160.6009 2.0222 -14.8855 0.5953

Report data Creative Commons License
This HTML file Creative Commons License