GENERAL INFO

Title: PhO2S-F
Browse item: https://iochem-bd.urv.es:443/browse/handle/100/2739
Program: Gaussian 16 ES64L-G16RevA.03
Author: Nuñez Rapan, Gonzalo Dario
Formula: C6H5FO2S
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

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Acetonitrile
Eps= 35.688000
Eps(inf)= 1.806874

JOB |

Energies

Energy Value Units
SCF Done: -879.757912644 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8645 0.0000 0.4676 9.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8495 -60.9108 -72.3379 0.0003 -0.1872 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -879.757912644 Eh
Zero-point correction 0.100523 Eh
Thermal correction to Energy 0.109716 Eh
Thermal correction to Enthalpy 0.110660 Eh
Thermal correction to Gibbs Free Energy 0.064294 Eh
Sum of electronic and zero-point Energies -879.657389 Eh
Sum of electronic and thermal Energies -879.648197 Eh
Sum of electronic and thermal Enthalpies -879.647253 Eh
Sum of electronic and thermal Free Energies -879.693619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8645 0.0000 0.4677 9.8756

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8495 -60.9108 -72.3379 0.0003 -0.1872 0.0007

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