GENERAL INFO

Title: ch3c6h5-s-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/67058
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H8S
Calculation type: Geometry optimization TS
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -2 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -669.960424224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.2485 1.1780 -1.9880 21.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6619 -67.9084 -73.9911 4.0259 6.3209 -0.2359

JOB |

Energies

Energy Value Units
SCF Done: -669.960424224 Eh
Zero-point correction 0.122972 Eh
Thermal correction to Energy 0.131730 Eh
Thermal correction to Enthalpy 0.132674 Eh
Thermal correction to Gibbs Free Energy 0.086653 Eh
Sum of electronic and zero-point Energies -669.837452 Eh
Sum of electronic and thermal Energies -669.828694 Eh
Sum of electronic and thermal Enthalpies -669.827750 Eh
Sum of electronic and thermal Free Energies -669.873771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
21.2485 1.1780 -1.9880 21.3738

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6619 -67.9084 -73.9911 4.0259 6.3209 -0.2359

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