GENERAL INFO

Title: /Water/TS_water ch3c6h5-sh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33406
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H9S
Calculation type: Geometry optimization TS
Method(s): b3lyp - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Full point group
Full point group C1 NOp 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: -670.465399720 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9408 0.9498 -0.2786 7.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4491 -57.3285 -68.0146 -6.2927 -1.1901 -0.2639

JOB |

Energies

Energy Value Units
SCF Done: -670.465399720 Eh
Zero-point correction 0.130939 Eh
Thermal correction to Energy 0.140563 Eh
Thermal correction to Enthalpy 0.141507 Eh
Thermal correction to Gibbs Free Energy 0.093385 Eh
Sum of electronic and zero-point Energies -670.334460 Eh
Sum of electronic and thermal Energies -670.324837 Eh
Sum of electronic and thermal Enthalpies -670.323893 Eh
Sum of electronic and thermal Free Energies -670.372015 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9408 0.9498 -0.2786 7.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4491 -57.3285 -68.0146 -6.2927 -1.1901 -0.2639

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