GENERAL INFO

Title: /DCM/TS_DCM ch3sch3-sch3-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33265
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

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: -916.282160093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0000 2.6847 2.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9958 -58.2534 -56.3681 -16.4993 -0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -916.282160093 Eh
Zero-point correction 0.111198 Eh
Thermal correction to Energy 0.120765 Eh
Thermal correction to Enthalpy 0.121710 Eh
Thermal correction to Gibbs Free Energy 0.074316 Eh
Sum of electronic and zero-point Energies -916.170962 Eh
Sum of electronic and thermal Energies -916.161395 Eh
Sum of electronic and thermal Enthalpies -916.160451 Eh
Sum of electronic and thermal Free Energies -916.207844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 0.0000 2.6847 2.6847

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9958 -58.2534 -56.3681 -16.4993 -0.0002 -0.0001

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