GENERAL INFO

Title: opt_cyc-III
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97528
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C12H15IO2S
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: -1312.22393369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7577 -4.4487 0.6642 4.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6885 -132.7288 -119.6371 21.1037 -2.5018 1.0286

JOB |

Energies

Energy Value Units
SCF Done: -1312.22393369 Eh
Zero-point correction 0.250820 Eh
Thermal correction to Energy 0.265838 Eh
Thermal correction to Enthalpy 0.266783 Eh
Thermal correction to Gibbs Free Energy 0.206062 Eh
Sum of electronic and zero-point Energies -1311.973114 Eh
Sum of electronic and thermal Energies -1311.958095 Eh
Sum of electronic and thermal Enthalpies -1311.957151 Eh
Sum of electronic and thermal Free Energies -1312.017872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7577 -4.4487 0.6642 4.5614

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6885 -132.7287 -119.6371 21.1037 -2.5018 1.0286

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