GENERAL INFO

Title: /Water/adducts_water/add_ch3oTs ch3Ts-Ts_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32620
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: C15H17O6S2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1830.00642927 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.9478 -10.6626 -19.2432 25.5272

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0628 -167.4345 -299.7718 -2.1572 -42.8588 -74.2324

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