GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3oTs ch3Ts-br_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33149
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C8H10BrO3S
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: -948.211835295 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0508 5.0116 -1.1004 16.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1603 -111.8772 -101.3972 32.9699 -4.0872 3.6946

JOB |

Energies

Energy Value Units
SCF Done: -948.211835295 Eh
Zero-point correction 0.170143 Eh
Thermal correction to Energy 0.184972 Eh
Thermal correction to Enthalpy 0.185916 Eh
Thermal correction to Gibbs Free Energy 0.122212 Eh
Sum of electronic and zero-point Energies -948.041692 Eh
Sum of electronic and thermal Energies -948.026864 Eh
Sum of electronic and thermal Enthalpies -948.025919 Eh
Sum of electronic and thermal Free Energies -948.089624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0508 5.0116 -1.1004 16.8510

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1603 -111.8772 -101.3972 32.9699 -4.0872 3.6946

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