GENERAL INFO

Title: /DCM/TS_DCM ch3sch2ch3-cl-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33213
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8ClS
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: -977.731010555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7656 1.1850 -0.0951 3.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4047 -51.8159 -54.2080 -4.9536 -2.1604 -0.3859

JOB |

Energies

Energy Value Units
SCF Done: -977.731010555 Eh
Zero-point correction 0.102856 Eh
Thermal correction to Energy 0.111209 Eh
Thermal correction to Enthalpy 0.112153 Eh
Thermal correction to Gibbs Free Energy 0.067309 Eh
Sum of electronic and zero-point Energies -977.628155 Eh
Sum of electronic and thermal Energies -977.619802 Eh
Sum of electronic and thermal Enthalpies -977.618858 Eh
Sum of electronic and thermal Free Energies -977.663701 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7656 1.1850 -0.0951 3.0103

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4047 -51.8159 -54.2080 -4.9536 -2.1604 -0.3859

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