GENERAL INFO

Title: /Comparison TS_4_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313002
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C12H12F5O2S
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: -1512.32498453 Eh

Spin

S^2

S**2 before annihilation = 0.7591

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0587 -0.3868 -1.7422 3.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7221 -117.3611 -117.4740 -7.2334 3.3758 4.0457

JOB |

Energies

Energy Value Units
SCF Done: -1512.32498453 Eh
Zero-point correction 0.228009 Eh
Thermal correction to Energy 0.246923 Eh
Thermal correction to Enthalpy 0.247867 Eh
Thermal correction to Gibbs Free Energy 0.174168 Eh
Sum of electronic and zero-point Energies -1512.096976 Eh
Sum of electronic and thermal Energies -1512.078061 Eh
Sum of electronic and thermal Enthalpies -1512.077117 Eh
Sum of electronic and thermal Free Energies -1512.150816 Eh

Spin

S^2

S**2 before annihilation = 0.7591

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0587 -0.3868 -1.7422 3.5413

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7221 -117.3611 -117.4740 -7.2334 3.3758 4.0457

Report data Creative Commons License
This HTML file Creative Commons License