GENERAL INFO

Title: opt_²pent-II_b
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97517
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H15O2S
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 2

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: -976.268718787 Eh

Spin

S^2

S**2 before annihilation = 0.7546

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2831 0.8465 -2.6023 6.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8585 -81.6728 -90.5849 -3.5014 -5.6360 1.6230

JOB |

Energies

Energy Value Units
SCF Done: -976.268718787 Eh
Zero-point correction 0.236931 Eh
Thermal correction to Energy 0.251685 Eh
Thermal correction to Enthalpy 0.252629 Eh
Thermal correction to Gibbs Free Energy 0.193228 Eh
Sum of electronic and zero-point Energies -976.031788 Eh
Sum of electronic and thermal Energies -976.017034 Eh
Sum of electronic and thermal Enthalpies -976.016090 Eh
Sum of electronic and thermal Free Energies -976.075490 Eh

Spin

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2832 0.8465 -2.6023 6.8532

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8585 -81.6728 -90.5850 -3.5015 -5.6360 1.6230

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