GENERAL INFO

Title: /DCM/EG_LG_DCM sch2ch3_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32819
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C2H5S
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: -477.581868695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5233 1.3386 -0.0000 6.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3102 -34.5433 -34.3961 -0.1117 -0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -477.581868695 Eh
Zero-point correction 0.065318 Eh
Thermal correction to Energy 0.069325 Eh
Thermal correction to Enthalpy 0.070269 Eh
Thermal correction to Gibbs Free Energy 0.039197 Eh
Sum of electronic and zero-point Energies -477.516551 Eh
Sum of electronic and thermal Energies -477.512543 Eh
Sum of electronic and thermal Enthalpies -477.511599 Eh
Sum of electronic and thermal Free Energies -477.542672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5233 1.3386 -0.0000 6.6593

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.3102 -34.5433 -34.3961 -0.1117 -0.0001 0.0000

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