GENERAL INFO

Title: /Water/adducts_water/add_ch3oTs ch3Ts-sh_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32609
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H11O3S2
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: -1333.81954259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1098 -2.3524 -13.3861 17.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4710 -105.7438 -178.6757 -12.1129 -6.6836 8.9448

JOB |

Energies

Energy Value Units
SCF Done: -1333.81954259 Eh
Zero-point correction 0.176688 Eh
Thermal correction to Energy 0.192809 Eh
Thermal correction to Enthalpy 0.193753 Eh
Thermal correction to Gibbs Free Energy 0.128686 Eh
Sum of electronic and zero-point Energies -1333.642855 Eh
Sum of electronic and thermal Energies -1333.626733 Eh
Sum of electronic and thermal Enthalpies -1333.625789 Eh
Sum of electronic and thermal Free Energies -1333.690857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.1098 -2.3524 -13.3861 17.5542

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4710 -105.7438 -178.6757 -12.1129 -6.6836 8.9448

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