GENERAL INFO

Title: /DCM/TS_DCM ch3sh-sh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33248
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5S2
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: -837.649982546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0000 1.1389 1.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3820 -38.4903 -42.1810 -5.8862 0.0016 -0.0000

JOB |

Energies

Energy Value Units
SCF Done: -837.649982546 Eh
Zero-point correction 0.050839 Eh
Thermal correction to Energy 0.057657 Eh
Thermal correction to Enthalpy 0.058601 Eh
Thermal correction to Gibbs Free Energy 0.020106 Eh
Sum of electronic and zero-point Energies -837.599144 Eh
Sum of electronic and thermal Energies -837.592325 Eh
Sum of electronic and thermal Enthalpies -837.591381 Eh
Sum of electronic and thermal Free Energies -837.629877 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0000 1.1389 1.1389

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3820 -38.4903 -42.1810 -5.8862 0.0016 -0.0000

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