GENERAL INFO

Title: /DCM/TS_DCM ch3sch2ch3-sch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33220
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H11S2
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: -955.609106499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4207 0.1872 1.4118 1.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9620 -60.2776 -62.1375 -9.1368 2.4991 0.5330

JOB |

Energies

Energy Value Units
SCF Done: -955.609106499 Eh
Zero-point correction 0.140085 Eh
Thermal correction to Energy 0.150736 Eh
Thermal correction to Enthalpy 0.151680 Eh
Thermal correction to Gibbs Free Energy 0.101177 Eh
Sum of electronic and zero-point Energies -955.469021 Eh
Sum of electronic and thermal Energies -955.458371 Eh
Sum of electronic and thermal Enthalpies -955.457426 Eh
Sum of electronic and thermal Free Energies -955.507930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4207 0.1872 1.4118 1.4850

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9620 -60.2776 -62.1375 -9.1368 2.4991 0.5330

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