GENERAL INFO

Title: /Water/adducts_water/add_ch3sh ch3sh-c6h5_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32504
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H9S
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: -670.494407894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4704 -4.9267 -3.2557 6.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0302 -65.5319 -71.0296 9.1274 7.0763 -3.7019

JOB |

Energies

Energy Value Units
SCF Done: -670.494407894 Eh
Zero-point correction 0.132978 Eh
Thermal correction to Energy 0.143142 Eh
Thermal correction to Enthalpy 0.144086 Eh
Thermal correction to Gibbs Free Energy 0.092997 Eh
Sum of electronic and zero-point Energies -670.361430 Eh
Sum of electronic and thermal Energies -670.351266 Eh
Sum of electronic and thermal Enthalpies -670.350321 Eh
Sum of electronic and thermal Free Energies -670.401411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4704 -4.9267 -3.2557 6.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0302 -65.5319 -71.0296 9.1274 7.0763 -3.7019

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