GENERAL INFO

Title: /Water/TS_water ch3nch33-sh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32377
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -613.226238139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6898 2.4804 -3.0356 12.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2772 -47.7775 -49.8052 4.6963 -5.9048 -0.5938

JOB |

Energies

Energy Value Units
SCF Done: -613.226238139 Eh
Zero-point correction 0.167563 Eh
Thermal correction to Energy 0.177418 Eh
Thermal correction to Enthalpy 0.178362 Eh
Thermal correction to Gibbs Free Energy 0.132991 Eh
Sum of electronic and zero-point Energies -613.058675 Eh
Sum of electronic and thermal Energies -613.048820 Eh
Sum of electronic and thermal Enthalpies -613.047876 Eh
Sum of electronic and thermal Free Energies -613.093247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.6898 2.4804 -3.0356 12.3296

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2772 -47.7775 -49.8052 4.6963 -5.9048 -0.5938

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