GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch3 ch3sch3-c6h5_6311+Gd_ch2cl2_1
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33002
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 Dichloromethane
Eps= 8.930000
Eps(inf)= 2.028346

JOB |

Energies

Energy Value Units
SCF Done: -709.820696104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1138 -4.1965 -4.0652 7.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8845 -73.4654 -75.7436 12.5202 2.5085 -3.7195

JOB |

Energies

Energy Value Units
SCF Done: -709.820696104 Eh
Zero-point correction 0.162589 Eh
Thermal correction to Energy 0.173156 Eh
Thermal correction to Enthalpy 0.174101 Eh
Thermal correction to Gibbs Free Energy 0.122810 Eh
Sum of electronic and zero-point Energies -709.658107 Eh
Sum of electronic and thermal Energies -709.647540 Eh
Sum of electronic and thermal Enthalpies -709.646596 Eh
Sum of electronic and thermal Free Energies -709.697886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1138 -4.1965 -4.0652 7.1456

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8845 -73.4654 -75.7436 12.5202 2.5085 -3.7195

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