GENERAL INFO

Title: /Reaction_Profile IM1_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479962
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C12H12F5O2S
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: -1512.36988861 Eh

Spin

S^2

S**2 before annihilation = 0.7923

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9361 -1.0159 -2.3067 3.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8107 -110.0014 -122.2185 4.2422 -2.6710 1.4649

JOB |

Energies

Energy Value Units
SCF Done: -1512.36988861 Eh
Zero-point correction 0.231249 Eh
Thermal correction to Energy 0.249436 Eh
Thermal correction to Enthalpy 0.250381 Eh
Thermal correction to Gibbs Free Energy 0.183297 Eh
Sum of electronic and zero-point Energies -1512.138639 Eh
Sum of electronic and thermal Energies -1512.120452 Eh
Sum of electronic and thermal Enthalpies -1512.119508 Eh
Sum of electronic and thermal Free Energies -1512.186591 Eh

Spin

S^2

S**2 before annihilation = 0.7923

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9361 -1.0159 -2.3067 3.1783

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8107 -110.0014 -122.2185 4.2422 -2.6710 1.4649

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