GENERAL INFO

Title: TSS(A1_PP_2D-A2
Browse item: https://iochem.udg.edu:8443/browse/handle/100/4008
Program: Gaussian 16 ES64L-G16RevA.03
Author: vila, jordi
Formula: C37H47BrN3O6RhS2
Calculation type: Single point Structure
Method(s): RwB97XD - Grimme-D2

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Toluene
Eps= 2.374100
Eps(inf)= 2.238315

JOB |

Energies

Energy Value Units
SCF Done: -5534.76748123 Eh

Energy Value Units
HF -5534.7674812 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9872 12.6866 -3.3262 13.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-284.7930 -325.8805 -344.1440 15.4485 26.3087 -0.0410

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