GENERAL INFO

Title: /DCM/TS_DCM ch3c6h5-sch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33519
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H11S
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: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -709.787176482 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0612 -1.7196 0.8224 10.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4859 -65.1229 -74.2695 7.8485 -3.8776 1.4956

JOB |

Energies

Energy Value Units
SCF Done: -709.787176482 Eh
Zero-point correction 0.160920 Eh
Thermal correction to Energy 0.171893 Eh
Thermal correction to Enthalpy 0.172837 Eh
Thermal correction to Gibbs Free Energy 0.120717 Eh
Sum of electronic and zero-point Energies -709.626256 Eh
Sum of electronic and thermal Energies -709.615283 Eh
Sum of electronic and thermal Enthalpies -709.614339 Eh
Sum of electronic and thermal Free Energies -709.666460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.0612 -1.7196 0.8224 10.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4859 -65.1229 -74.2695 7.8485 -3.8776 1.4956

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