GENERAL INFO

Title: /DCM/TS_DCM ch3sch3-cl-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33271
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6ClS
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

Full point group
Full point group C1 NOp 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: -938.403891911 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4242 2.7514 -0.0123 2.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1524 -47.4718 -47.4207 -9.7062 -0.0277 0.0049

JOB |

Energies

Energy Value Units
SCF Done: -938.403891911 Eh
Zero-point correction 0.074127 Eh
Thermal correction to Energy 0.081350 Eh
Thermal correction to Enthalpy 0.082294 Eh
Thermal correction to Gibbs Free Energy 0.040949 Eh
Sum of electronic and zero-point Energies -938.329765 Eh
Sum of electronic and thermal Energies -938.322542 Eh
Sum of electronic and thermal Enthalpies -938.321598 Eh
Sum of electronic and thermal Free Energies -938.362943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4242 2.7514 -0.0123 2.7840

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1524 -47.4717 -47.4207 -9.7062 -0.0277 0.0049

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