GENERAL INFO

Title: /Reaction_Profile TS1_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479968
Program: Gaussian 16 ES64L-G16RevC.01
Author: Wang-Yeuk, Kong
Formula: C12H12F5O2S
Calculation type: Geometry optimization TS
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: -1512.33356634 Eh

Spin

S^2

S**2 before annihilation = 0.7627

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7960 -0.1863 -3.1991 4.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3179 -112.9627 -113.9719 -0.9287 -3.3479 0.4095

JOB |

Energies

Energy Value Units
SCF Done: -1512.33356634 Eh
Zero-point correction 0.228248 Eh
Thermal correction to Energy 0.247390 Eh
Thermal correction to Enthalpy 0.248334 Eh
Thermal correction to Gibbs Free Energy 0.177633 Eh
Sum of electronic and zero-point Energies -1512.105318 Eh
Sum of electronic and thermal Energies -1512.086177 Eh
Sum of electronic and thermal Enthalpies -1512.085233 Eh
Sum of electronic and thermal Free Energies -1512.155934 Eh

Spin

S^2

S**2 before annihilation = 0.7627

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7960 -0.1863 -3.1991 4.9677

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.3179 -112.9627 -113.9719 -0.9287 -3.3479 0.4095

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