GENERAL INFO

Title: /DCM/TS_DCM ch3nhcho-sh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33335
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H6NOS
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: -608.158363030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7537 0.6817 -5.5594 6.7426

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4942 -54.9212 -55.7010 16.3256 10.0785 -9.6544

JOB |

Energies

Energy Value Units
SCF Done: -608.158363030 Eh
Zero-point correction 0.077780 Eh
Thermal correction to Energy 0.085855 Eh
Thermal correction to Enthalpy 0.086799 Eh
Thermal correction to Gibbs Free Energy 0.043545 Eh
Sum of electronic and zero-point Energies -608.080583 Eh
Sum of electronic and thermal Energies -608.072508 Eh
Sum of electronic and thermal Enthalpies -608.071564 Eh
Sum of electronic and thermal Free Energies -608.114818 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7537 0.6817 -5.5594 6.7425

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4942 -54.9212 -55.7010 16.3256 10.0785 -9.6544

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