GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sh ch3sh-c6h5_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32938
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

Full point group
Full point group C1 NOp 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: -670.494958166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4951 4.7329 -3.1825 6.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7860 -67.3176 -67.3027 -6.1037 3.0428 6.5909

JOB |

Energies

Energy Value Units
SCF Done: -670.494958166 Eh
Zero-point correction 0.133189 Eh
Thermal correction to Energy 0.143045 Eh
Thermal correction to Enthalpy 0.143990 Eh
Thermal correction to Gibbs Free Energy 0.094845 Eh
Sum of electronic and zero-point Energies -670.361769 Eh
Sum of electronic and thermal Energies -670.351913 Eh
Sum of electronic and thermal Enthalpies -670.350969 Eh
Sum of electronic and thermal Free Energies -670.400113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4951 4.7329 -3.1825 6.6891

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.7861 -67.3176 -67.3027 -6.1037 3.0428 6.5909

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