GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-sch2ch3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33156
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C5H13S2
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: -994.977779460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4777 -1.3197 0.5755 10.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5301 -70.4546 -70.3717 8.8235 0.2454 -0.4116

JOB |

Energies

Energy Value Units
SCF Done: -994.977779460 Eh
Zero-point correction 0.170312 Eh
Thermal correction to Energy 0.182750 Eh
Thermal correction to Enthalpy 0.183694 Eh
Thermal correction to Gibbs Free Energy 0.126579 Eh
Sum of electronic and zero-point Energies -994.807468 Eh
Sum of electronic and thermal Energies -994.795029 Eh
Sum of electronic and thermal Enthalpies -994.794085 Eh
Sum of electronic and thermal Free Energies -994.851200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.4777 -1.3197 0.5755 10.5762

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5301 -70.4546 -70.3718 8.8235 0.2454 -0.4116

Report data Creative Commons License
This HTML file Creative Commons License