GENERAL INFO

Title: /DCM/TS_DCM ch3sh-nh2-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33507
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6NS
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: -494.746629147 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9088 -1.2297 -0.4005 1.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2194 -31.9560 -33.3663 -3.9944 -9.9864 0.9147

JOB |

Energies

Energy Value Units
SCF Done: -494.746629147 Eh
Zero-point correction 0.066037 Eh
Thermal correction to Energy 0.072645 Eh
Thermal correction to Enthalpy 0.073589 Eh
Thermal correction to Gibbs Free Energy 0.036847 Eh
Sum of electronic and zero-point Energies -494.680593 Eh
Sum of electronic and thermal Energies -494.673984 Eh
Sum of electronic and thermal Enthalpies -494.673040 Eh
Sum of electronic and thermal Free Energies -494.709782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9088 -1.2297 -0.4005 1.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2194 -31.9560 -33.3663 -3.9944 -9.9864 0.9147

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