GENERAL INFO

Title: /DCM/TS_DCM ch3sch2ch3-sch2ch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33219
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H13S2
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: -994.936053081 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4047 0.2126 1.3399 1.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0514 -67.1746 -68.9047 -9.0379 2.8310 0.3675

JOB |

Energies

Energy Value Units
SCF Done: -994.936053081 Eh
Zero-point correction 0.168833 Eh
Thermal correction to Energy 0.180668 Eh
Thermal correction to Enthalpy 0.181612 Eh
Thermal correction to Gibbs Free Energy 0.127756 Eh
Sum of electronic and zero-point Energies -994.767220 Eh
Sum of electronic and thermal Energies -994.755385 Eh
Sum of electronic and thermal Enthalpies -994.754441 Eh
Sum of electronic and thermal Free Energies -994.808297 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4047 0.2126 1.3399 1.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0514 -67.1746 -68.9047 -9.0379 2.8310 0.3675

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