GENERAL INFO

Title: /Mechanism IM1C
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/446074
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C9H9F5NS
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

JOB |

Energies

Energy Value Units
SCF Done: -1299.25602147 Eh

Spin

S^2

S**2 before annihilation = 0.7544

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9246 -0.8312 -1.0626 3.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9691 -94.0094 -98.2919 -1.1897 -8.5834 11.1329

JOB |

Energies

Energy Value Units
SCF Done: -1299.25602147 Eh
Zero-point correction 0.176294 Eh
Thermal correction to Energy 0.189868 Eh
Thermal correction to Enthalpy 0.190812 Eh
Thermal correction to Gibbs Free Energy 0.135165 Eh
Sum of electronic and zero-point Energies -1299.079727 Eh
Sum of electronic and thermal Energies -1299.066153 Eh
Sum of electronic and thermal Enthalpies -1299.065209 Eh
Sum of electronic and thermal Free Energies -1299.120857 Eh

Spin

S^2

S**2 before annihilation = 0.7544

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9246 -0.8313 -1.0626 3.2208

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9692 -94.0094 -98.2919 -1.1897 -8.5834 11.1329

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