GENERAL INFO

Title: opt_PhSO2I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97496
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C6H5IO2S
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3(BJ)
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: -1077.67045443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9512 -4.1822 -0.0004 6.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5750 -91.9193 -82.9360 1.3728 -0.0003 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1077.67045443 Eh
Zero-point correction 0.100658 Eh
Thermal correction to Energy 0.109967 Eh
Thermal correction to Enthalpy 0.110911 Eh
Thermal correction to Gibbs Free Energy 0.063398 Eh
Sum of electronic and zero-point Energies -1077.569797 Eh
Sum of electronic and thermal Energies -1077.560487 Eh
Sum of electronic and thermal Enthalpies -1077.559543 Eh
Sum of electronic and thermal Free Energies -1077.607056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9512 -4.1822 -0.0004 6.4811

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5750 -91.9193 -82.9360 1.3728 -0.0003 -0.0013

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