GENERAL INFO

Title: pent-III_a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97518
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H15IO2S
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: -1274.12752032 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2969 -4.4824 2.4500 5.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6897 -128.4658 -117.7514 -16.9690 5.2331 4.2097

JOB |

Energies

Energy Value Units
SCF Done: -1274.12752032 Eh
Zero-point correction 0.241428 Eh
Thermal correction to Energy 0.257524 Eh
Thermal correction to Enthalpy 0.258468 Eh
Thermal correction to Gibbs Free Energy 0.194124 Eh
Sum of electronic and zero-point Energies -1273.886092 Eh
Sum of electronic and thermal Energies -1273.869997 Eh
Sum of electronic and thermal Enthalpies -1273.869053 Eh
Sum of electronic and thermal Free Energies -1273.933396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2969 -4.4824 2.4500 5.2703

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6896 -128.4658 -117.7514 -16.9691 5.2331 4.2097

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