GENERAL INFO

Title: /DCM/TS_DCM ch3nch33-sh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33350
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C4H13NS
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: 0 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: -613.233734550 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8843 2.4553 -3.0341 12.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9285 -47.6487 -49.6682 4.5832 -5.8081 -0.5969

JOB |

Energies

Energy Value Units
SCF Done: -613.233734550 Eh
Zero-point correction 0.167555 Eh
Thermal correction to Energy 0.177415 Eh
Thermal correction to Enthalpy 0.178359 Eh
Thermal correction to Gibbs Free Energy 0.132965 Eh
Sum of electronic and zero-point Energies -613.066179 Eh
Sum of electronic and thermal Energies -613.056320 Eh
Sum of electronic and thermal Enthalpies -613.055376 Eh
Sum of electronic and thermal Free Energies -613.100770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8843 2.4553 -3.0341 12.5088

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9285 -47.6487 -49.6681 4.5832 -5.8081 -0.5969

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