GENERAL INFO

Title: /Radical_addition_comparison TS4
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315027
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C11H12F5O2S2
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii UFF
Solvent DiethylEther
Eps= 4.240000
Eps(inf)= 1.829527

JOB |

Energies

Energy Value Units
SCF Done: -1870.77622092 Eh

Spin

S^2

S**2 before annihilation = 0.7677

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1559 -0.3051 -0.5492 9.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5559 -121.8292 -144.1286 -9.7305 5.3865 -6.7060

JOB |

Energies

Energy Value Units
SCF Done: -1870.77622092 Eh
Zero-point correction 0.224508 Eh
Thermal correction to Energy 0.243554 Eh
Thermal correction to Enthalpy 0.244498 Eh
Thermal correction to Gibbs Free Energy 0.173533 Eh
Sum of electronic and zero-point Energies -1870.551713 Eh
Sum of electronic and thermal Energies -1870.532667 Eh
Sum of electronic and thermal Enthalpies -1870.531723 Eh
Sum of electronic and thermal Free Energies -1870.602688 Eh

Spin

S^2

S**2 before annihilation = 0.7677

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.1559 -0.3051 -0.5492 9.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5559 -121.8292 -144.1286 -9.7305 5.3865 -6.7060

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