GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sh ch3sh-och2ch3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32934
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H9OS
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: -593.312703290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7899 4.4108 0.9119 8.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7527 -48.7093 -46.5484 4.4757 -1.0432 1.4086

JOB |

Energies

Energy Value Units
SCF Done: -593.312703290 Eh
Zero-point correction 0.111819 Eh
Thermal correction to Energy 0.121262 Eh
Thermal correction to Enthalpy 0.122207 Eh
Thermal correction to Gibbs Free Energy 0.073122 Eh
Sum of electronic and zero-point Energies -593.200884 Eh
Sum of electronic and thermal Energies -593.191441 Eh
Sum of electronic and thermal Enthalpies -593.190497 Eh
Sum of electronic and thermal Free Energies -593.239581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.7899 4.4108 0.9119 8.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7527 -48.7093 -46.5484 4.4757 -1.0432 1.4086

Report data Creative Commons License
This HTML file Creative Commons License