GENERAL INFO

Title: /Water/adducts_water/add_ch3c6h5 ch3c6h5-sch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32595
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: -709.897042441 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8588 0.4170 -0.9654 9.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9434 -68.0084 -71.3015 1.1278 -0.1003 -4.7583

JOB |

Energies

Energy Value Units
SCF Done: -709.897042441 Eh
Zero-point correction 0.164347 Eh
Thermal correction to Energy 0.176008 Eh
Thermal correction to Enthalpy 0.176952 Eh
Thermal correction to Gibbs Free Energy 0.118591 Eh
Sum of electronic and zero-point Energies -709.732695 Eh
Sum of electronic and thermal Energies -709.721035 Eh
Sum of electronic and thermal Enthalpies -709.720091 Eh
Sum of electronic and thermal Free Energies -709.778452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8588 0.4170 -0.9654 9.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9434 -68.0084 -71.3015 1.1278 -0.1003 -4.7583

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