GENERAL INFO

Title: /Water/TS_water ch3cn-sh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32412
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H4NS
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 Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -531.680687876 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0970 -1.0696 0.0011 1.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3937 -34.1178 -38.4686 3.9601 -0.0095 -0.0033

JOB |

Energies

Energy Value Units
SCF Done: -531.680687876 Eh
Zero-point correction 0.049866 Eh
Thermal correction to Energy 0.056942 Eh
Thermal correction to Enthalpy 0.057886 Eh
Thermal correction to Gibbs Free Energy 0.018220 Eh
Sum of electronic and zero-point Energies -531.630822 Eh
Sum of electronic and thermal Energies -531.623746 Eh
Sum of electronic and thermal Enthalpies -531.622802 Eh
Sum of electronic and thermal Free Energies -531.662467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0970 -1.0696 0.0011 1.0740

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3937 -34.1178 -38.4686 3.9601 -0.0095 -0.0033

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