GENERAL INFO

Title: /Radical_addition_comparison 47
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/315031
Program: Gaussian 16 ES64L-G16RevA.03
Author: Wang-Yeuk, Kong
Formula: C8H8O2S
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: -857.593429186 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4113 4.6400 1.1682 5.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2822 -39.6243 -69.3047 20.3535 4.9641 0.3318

JOB |

Energies

Energy Value Units
SCF Done: -857.593429186 Eh
Zero-point correction 0.144969 Eh
Thermal correction to Energy 0.154808 Eh
Thermal correction to Enthalpy 0.155752 Eh
Thermal correction to Gibbs Free Energy 0.108851 Eh
Sum of electronic and zero-point Energies -857.448460 Eh
Sum of electronic and thermal Energies -857.438622 Eh
Sum of electronic and thermal Enthalpies -857.437677 Eh
Sum of electronic and thermal Free Energies -857.484578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4113 4.6400 1.1682 5.8764

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2822 -39.6243 -69.3047 20.3535 4.9641 0.3318

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