GENERAL INFO

Title: /DCM/adducts_DCM/add_ch3och3 ch3och3-oTs_6311+Gd_ch2cl2-2sp
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32910
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C9H13O4S
Calculation type: Single point Structure
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å]

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: -1050.18470078 Eh
Zero-point correction 0.210009 Eh
Thermal correction to Energy 0.225917 Eh
Thermal correction to Enthalpy 0.226861 Eh
Thermal correction to Gibbs Free Energy 0.160663 Eh
Sum of electronic and zero-point Energies -1049.974691 Eh
Sum of electronic and thermal Energies -1049.958784 Eh
Sum of electronic and thermal Enthalpies -1049.957839 Eh
Sum of electronic and thermal Free Energies -1050.024038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5940 -10.4221 0.9312 11.4277

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6793 -124.3762 -98.7442 -10.7748 -9.6755 -6.0469

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