GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-oh_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33158
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: -593.323629587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1531 0.2963 -0.0086 18.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5103 -46.9917 -46.2903 10.6516 0.0395 -0.0044

JOB |

Energies

Energy Value Units
SCF Done: -593.323629587 Eh
Zero-point correction 0.114038 Eh
Thermal correction to Energy 0.123832 Eh
Thermal correction to Enthalpy 0.124776 Eh
Thermal correction to Gibbs Free Energy 0.078318 Eh
Sum of electronic and zero-point Energies -593.209592 Eh
Sum of electronic and thermal Energies -593.199798 Eh
Sum of electronic and thermal Enthalpies -593.198854 Eh
Sum of electronic and thermal Free Energies -593.245312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
18.1531 0.2963 -0.0086 18.1555

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5103 -46.9917 -46.2903 10.6516 0.0395 -0.0044

Report data Creative Commons License
This HTML file Creative Commons License