GENERAL INFO

Title: /Reaction_Profile IM2_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479965
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C17H14F5O2S
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: -1704.09841396 Eh

Spin

S^2

S**2 before annihilation = 0.7582

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7764 -1.3216 -2.0507 3.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7756 -146.2262 -136.9041 -3.9574 -14.0820 -9.2058

JOB |

Energies

Energy Value Units
SCF Done: -1704.09841396 Eh
Zero-point correction 0.284213 Eh
Thermal correction to Energy 0.305487 Eh
Thermal correction to Enthalpy 0.306431 Eh
Thermal correction to Gibbs Free Energy 0.229905 Eh
Sum of electronic and zero-point Energies -1703.814201 Eh
Sum of electronic and thermal Energies -1703.792927 Eh
Sum of electronic and thermal Enthalpies -1703.791983 Eh
Sum of electronic and thermal Free Energies -1703.868509 Eh

Spin

S^2

S**2 before annihilation = 0.7582

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7764 -1.3216 -2.0507 3.0179

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7756 -146.2262 -136.9041 -3.9574 -14.0820 -9.2059

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