GENERAL INFO

Title: opt_²pent-TS_a
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/97512
Program: Gaussian 16 AM64L-G16RevA.03
Author: Rocha Guimaraes, Ana Beatriz
Formula: C11H15O2S
Calculation type: Geometry optimization TS
Method(s): UB3LYP - Grimme-D3(BJ)
Temperature 298.150 298.150 K
Pressure 1.00000 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: -976.257473760 Eh
Zero-point correction 0.235393 Eh
Thermal correction to Energy 0.250174 Eh
Thermal correction to Enthalpy 0.251118 Eh
Thermal correction to Gibbs Free Energy 0.191167 Eh
Sum of electronic and zero-point Energies -976.022081 Eh
Sum of electronic and thermal Energies -976.007300 Eh
Sum of electronic and thermal Enthalpies -976.006355 Eh
Sum of electronic and thermal Free Energies -976.066307 Eh

Spin

S^2

S**2 before annihilation = 0.7731

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1231 5.5345 3.4297 6.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7938 -97.7895 -92.2633 -8.6721 -1.9785 -6.0211

JOB |

Energies

Energy Value Units
SCF Done: -976.257473760 Eh
Zero-point correction 0.235393 Eh
Thermal correction to Energy 0.250174 Eh
Thermal correction to Enthalpy 0.251118 Eh
Thermal correction to Gibbs Free Energy 0.191167 Eh
Sum of electronic and zero-point Energies -976.022081 Eh
Sum of electronic and thermal Energies -976.007300 Eh
Sum of electronic and thermal Enthalpies -976.006355 Eh
Sum of electronic and thermal Free Energies -976.066307 Eh

Spin

S^2

S**2 before annihilation = 0.7731

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1231 5.5345 3.4297 6.5122

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7938 -97.7895 -92.2633 -8.6721 -1.9785 -6.0211

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