GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3sch2ch3 ch3sch2ch3-br_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33153
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C3H8BrS
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: -530.737130226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1440 -1.0231 0.2693 13.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1637 -56.6991 -57.2010 -10.6120 0.2898 0.0763

JOB |

Energies

Energy Value Units
SCF Done: -530.737130226 Eh
Zero-point correction 0.104518 Eh
Thermal correction to Energy 0.112402 Eh
Thermal correction to Enthalpy 0.113346 Eh
Thermal correction to Gibbs Free Energy 0.068147 Eh
Sum of electronic and zero-point Energies -530.632612 Eh
Sum of electronic and thermal Energies -530.624729 Eh
Sum of electronic and thermal Enthalpies -530.623784 Eh
Sum of electronic and thermal Free Energies -530.668983 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1440 -1.0231 0.2693 13.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1637 -56.6991 -57.2010 -10.6120 0.2898 0.0763

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