GENERAL INFO

Title: /DCM/TS_DCM ch3sch2ch3-sh-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33221
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H9S2
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: -916.292780733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0488 -0.0013 1.0439 1.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8610 -53.2665 -55.7255 -9.0903 2.6644 0.9808

JOB |

Energies

Energy Value Units
SCF Done: -916.292780733 Eh
Zero-point correction 0.109908 Eh
Thermal correction to Energy 0.119209 Eh
Thermal correction to Enthalpy 0.120153 Eh
Thermal correction to Gibbs Free Energy 0.073703 Eh
Sum of electronic and zero-point Energies -916.182873 Eh
Sum of electronic and thermal Energies -916.173572 Eh
Sum of electronic and thermal Enthalpies -916.172628 Eh
Sum of electronic and thermal Free Energies -916.219078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0488 -0.0013 1.0439 1.4798

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8610 -53.2665 -55.7255 -9.0903 2.6644 0.9808

Report data Creative Commons License
This HTML file Creative Commons License