GENERAL INFO

Title: /DCM/TS_DCM ch3sch3-Ts-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33364
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H13O3S2
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: -1373.10986706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1949 1.6078 -7.5911 14.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8830 -127.4414 -160.0722 -2.7400 -11.5824 32.7784

JOB |

Energies

Energy Value Units
SCF Done: -1373.10986706 Eh
Zero-point correction 0.205600 Eh
Thermal correction to Energy 0.222177 Eh
Thermal correction to Enthalpy 0.223121 Eh
Thermal correction to Gibbs Free Energy 0.157876 Eh
Sum of electronic and zero-point Energies -1372.904267 Eh
Sum of electronic and thermal Energies -1372.887691 Eh
Sum of electronic and thermal Enthalpies -1372.886746 Eh
Sum of electronic and thermal Free Energies -1372.951991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.1949 1.6078 -7.5911 14.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8830 -127.4414 -160.0722 -2.7400 -11.5824 32.7784

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