GENERAL INFO

Title: /Water/TS_water ch3sh-sh-ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32428
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH5S2
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: -837.651333114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0000 1.2631 1.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6534 -38.5331 -42.0665 -5.9590 0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -837.651333114 Eh
Zero-point correction 0.050905 Eh
Thermal correction to Energy 0.057721 Eh
Thermal correction to Enthalpy 0.058665 Eh
Thermal correction to Gibbs Free Energy 0.020180 Eh
Sum of electronic and zero-point Energies -837.600429 Eh
Sum of electronic and thermal Energies -837.593612 Eh
Sum of electronic and thermal Enthalpies -837.592668 Eh
Sum of electronic and thermal Free Energies -837.631153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0000 1.2631 1.2631

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6534 -38.5331 -42.0665 -5.9590 0.0005 0.0001

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