GENERAL INFO

Title: ch3nh3-sch3-ts_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/35188
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H9NS
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: -534.590281745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4986 3.5386 -5.5182 13.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5005 -39.0417 -43.6583 7.5650 -11.9612 3.8483

JOB |

Energies

Energy Value Units
SCF Done: -534.590281745 Eh
Zero-point correction 0.112955 Eh
Thermal correction to Energy 0.120790 Eh
Thermal correction to Enthalpy 0.121734 Eh
Thermal correction to Gibbs Free Energy 0.080599 Eh
Sum of electronic and zero-point Energies -534.477326 Eh
Sum of electronic and thermal Energies -534.469492 Eh
Sum of electronic and thermal Enthalpies -534.468547 Eh
Sum of electronic and thermal Free Energies -534.509683 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4986 3.5386 -5.5182 13.2360

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5005 -39.0417 -43.6583 7.5650 -11.9612 3.8483

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