GENERAL INFO

Title: /Comparison IM_1_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/313009
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C10H10F5O2S2
Calculation type: Geometry optimization Minimum
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: -1833.08964080 Eh

Spin

S^2

S**2 before annihilation = 0.7552

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4125 0.4989 3.9283 4.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1813 -123.9959 -122.0537 13.2523 4.6088 -8.4339

JOB |

Energies

Energy Value Units
SCF Done: -1833.08964080 Eh
Zero-point correction 0.197581 Eh
Thermal correction to Energy 0.214734 Eh
Thermal correction to Enthalpy 0.215678 Eh
Thermal correction to Gibbs Free Energy 0.152171 Eh
Sum of electronic and zero-point Energies -1832.892060 Eh
Sum of electronic and thermal Energies -1832.874907 Eh
Sum of electronic and thermal Enthalpies -1832.873962 Eh
Sum of electronic and thermal Free Energies -1832.937470 Eh

Spin

S^2

S**2 before annihilation = 0.7552

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4125 0.4989 3.9283 4.6369

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1813 -123.9959 -122.0537 13.2523 4.6088 -8.4339

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