GENERAL INFO

Title: /Water/TS_water ch3ash2-sh-ts_6311+Gd_ch2cl2_aq
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32406
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: CH6AsS
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: -2675.88542251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4024 0.1814 -0.6388 0.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5261 -50.1362 -47.9423 13.5440 -11.2884 1.6867

JOB |

Energies

Energy Value Units
SCF Done: -2675.88542251 Eh
Zero-point correction 0.056642 Eh
Thermal correction to Energy 0.064127 Eh
Thermal correction to Enthalpy 0.065071 Eh
Thermal correction to Gibbs Free Energy 0.024160 Eh
Sum of electronic and zero-point Energies -2675.828780 Eh
Sum of electronic and thermal Energies -2675.821295 Eh
Sum of electronic and thermal Enthalpies -2675.820351 Eh
Sum of electronic and thermal Free Energies -2675.861263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4024 0.1814 -0.6388 0.7764

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.5261 -50.1362 -47.9423 13.5440 -11.2884 1.6867

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