GENERAL INFO

Title: /Water/adducts_water/add_ch3cl ch3cl-Ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32711
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H10ClO3S
Calculation type: Geometry optimization Minimum
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: -1395.28066096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7823 1.9433 -5.0019 9.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2496 -96.8375 -111.0023 -3.8926 5.5957 1.3895

JOB |

Energies

Energy Value Units
SCF Done: -1395.28066096 Eh
Zero-point correction 0.168281 Eh
Thermal correction to Energy 0.183743 Eh
Thermal correction to Enthalpy 0.184687 Eh
Thermal correction to Gibbs Free Energy 0.118406 Eh
Sum of electronic and zero-point Energies -1395.112380 Eh
Sum of electronic and thermal Energies -1395.096918 Eh
Sum of electronic and thermal Enthalpies -1395.095974 Eh
Sum of electronic and thermal Free Energies -1395.162255 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.7823 1.9433 -5.0019 9.4530

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2496 -96.8375 -111.0023 -3.8926 5.5957 1.3895

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