GENERAL INFO

Title: /Radical_addition_comparison 52
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315030
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C11H12O2S
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

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: -974.189161211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5536 -1.6012 -4.1626 5.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0958 -87.3937 -100.1069 -8.7901 -2.9517 -7.2162

JOB |

Energies

Energy Value Units
SCF Done: -974.189161211 Eh
Zero-point correction 0.209919 Eh
Thermal correction to Energy 0.221974 Eh
Thermal correction to Enthalpy 0.222918 Eh
Thermal correction to Gibbs Free Energy 0.170264 Eh
Sum of electronic and zero-point Energies -973.979242 Eh
Sum of electronic and thermal Energies -973.967187 Eh
Sum of electronic and thermal Enthalpies -973.966243 Eh
Sum of electronic and thermal Free Energies -974.018897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5536 -1.6012 -4.1626 5.7025

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0958 -87.3937 -100.1069 -8.7901 -2.9517 -7.2162

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