GENERAL INFO

Title: /Water/adducts_water/add_ch3sch3 ch3sch3-c6h5_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32492
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H11S
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: -709.819280955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8596 -3.7632 -6.6203 8.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0013 -72.1125 -78.1538 10.6097 1.1844 -4.8951

JOB |

Energies

Energy Value Units
SCF Done: -709.819280955 Eh
Zero-point correction 0.162844 Eh
Thermal correction to Energy 0.174322 Eh
Thermal correction to Enthalpy 0.175266 Eh
Thermal correction to Gibbs Free Energy 0.120423 Eh
Sum of electronic and zero-point Energies -709.656437 Eh
Sum of electronic and thermal Energies -709.644959 Eh
Sum of electronic and thermal Enthalpies -709.644015 Eh
Sum of electronic and thermal Free Energies -709.698858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8596 -3.7632 -6.6203 8.5374

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0013 -72.1125 -78.1538 10.6097 1.1844 -4.8951

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