GENERAL INFO

Title: /Reaction_Profile TS1_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479969
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: -1512.32942649 Eh

Spin

S^2

S**2 before annihilation = 0.7747

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8933 -4.3571 -1.0663 4.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4360 -128.4397 -110.4267 -14.0469 -4.1979 3.3062

JOB |

Energies

Energy Value Units
SCF Done: -1512.32942649 Eh
Zero-point correction 0.227886 Eh
Thermal correction to Energy 0.247015 Eh
Thermal correction to Enthalpy 0.247959 Eh
Thermal correction to Gibbs Free Energy 0.178235 Eh
Sum of electronic and zero-point Energies -1512.101541 Eh
Sum of electronic and thermal Energies -1512.082411 Eh
Sum of electronic and thermal Enthalpies -1512.081467 Eh
Sum of electronic and thermal Free Energies -1512.151192 Eh

Spin

S^2

S**2 before annihilation = 0.7747

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8933 -4.3571 -1.0663 4.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4359 -128.4397 -110.4267 -14.0468 -4.1979 3.3062

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