GENERAL INFO

Title: opt_triplet_PhSO2I
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97506
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C6H5IO2S
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 3

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: -1077.62064653 Eh

Spin

S^2

S**2 before annihilation = 2.0062

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5956 -6.0185 -0.0005 6.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4428 -79.8475 -83.3847 11.3686 0.0021 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1077.62064653 Eh
Zero-point correction 0.098592 Eh
Thermal correction to Energy 0.107874 Eh
Thermal correction to Enthalpy 0.108819 Eh
Thermal correction to Gibbs Free Energy 0.059495 Eh
Sum of electronic and zero-point Energies -1077.522054 Eh
Sum of electronic and thermal Energies -1077.512772 Eh
Sum of electronic and thermal Enthalpies -1077.511828 Eh
Sum of electronic and thermal Free Energies -1077.561152 Eh

Spin

S^2

S**2 before annihilation = 2.0062

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5956 -6.0185 -0.0005 6.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4428 -79.8475 -83.3847 11.3686 0.0021 -0.0010

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