GENERAL INFO

Title: /DCM/TS_DCM ch3sh-oh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33252
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5OS
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: -514.645443240 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8907 -0.2251 1.7759 3.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2771 -29.5561 -32.8988 -6.9478 4.2563 -0.1123

JOB |

Energies

Energy Value Units
SCF Done: -514.645443240 Eh
Zero-point correction 0.054918 Eh
Thermal correction to Energy 0.061144 Eh
Thermal correction to Enthalpy 0.062088 Eh
Thermal correction to Gibbs Free Energy 0.026149 Eh
Sum of electronic and zero-point Energies -514.590525 Eh
Sum of electronic and thermal Energies -514.584299 Eh
Sum of electronic and thermal Enthalpies -514.583355 Eh
Sum of electronic and thermal Free Energies -514.619295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8907 -0.2251 1.7759 3.4001

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2771 -29.5561 -32.8988 -6.9478 4.2563 -0.1123

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