GENERAL INFO

Title: /DCM/EG_LG_DCM oTs_6311+Gd_ch2cl2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32816
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C7H7O3S
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: -895.105856459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6359 0.0280 -0.1430 14.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0413 -76.6930 -86.1128 0.3594 -0.3261 0.0162

JOB |

Energies

Energy Value Units
SCF Done: -895.105856459 Eh
Zero-point correction 0.129903 Eh
Thermal correction to Energy 0.140048 Eh
Thermal correction to Enthalpy 0.140992 Eh
Thermal correction to Gibbs Free Energy 0.092362 Eh
Sum of electronic and zero-point Energies -894.975953 Eh
Sum of electronic and thermal Energies -894.965808 Eh
Sum of electronic and thermal Enthalpies -894.964864 Eh
Sum of electronic and thermal Free Energies -895.013495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.6359 0.0280 -0.1430 14.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0413 -76.6930 -86.1128 0.3594 -0.3261 0.0162

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