GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-sh_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33154
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H9S2
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: -916.341785416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.1504 -0.7986 0.0045 17.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0220 -57.0749 -57.2700 9.4434 -0.0009 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -916.341785416 Eh
Zero-point correction 0.111053 Eh
Thermal correction to Energy 0.121184 Eh
Thermal correction to Enthalpy 0.122128 Eh
Thermal correction to Gibbs Free Energy 0.072625 Eh
Sum of electronic and zero-point Energies -916.230732 Eh
Sum of electronic and thermal Energies -916.220601 Eh
Sum of electronic and thermal Enthalpies -916.219657 Eh
Sum of electronic and thermal Free Energies -916.269160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-17.1504 -0.7986 0.0045 17.1690

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0220 -57.0749 -57.2700 9.4434 -0.0009 0.0010

Report data Creative Commons License
This HTML file Creative Commons License