GENERAL INFO

Title: /Water/adducts_water/add_ch3c6h5 ch3c6h5-sch2ch3_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32590
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H13S
Calculation type: Geometry optimization Minimum
Method(s): b3lyp - 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: -749.223509354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4635 0.7904 -0.7003 8.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0578 -74.3111 -79.9595 0.4513 0.0412 -3.7733

JOB |

Energies

Energy Value Units
SCF Done: -749.223509354 Eh
Zero-point correction 0.193460 Eh
Thermal correction to Energy 0.205949 Eh
Thermal correction to Enthalpy 0.206893 Eh
Thermal correction to Gibbs Free Energy 0.149367 Eh
Sum of electronic and zero-point Energies -749.030050 Eh
Sum of electronic and thermal Energies -749.017561 Eh
Sum of electronic and thermal Enthalpies -749.016616 Eh
Sum of electronic and thermal Free Energies -749.074142 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.4635 0.7904 -0.7003 8.5291

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.0578 -74.3111 -79.9595 0.4513 0.0412 -3.7733

Report data Creative Commons License
This HTML file Creative Commons License