GENERAL INFO

Title: azimsulfuron_CONF45_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/431566
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C13H16N10O5S
Calculation type: Single point Structure
Method(s): - Grimme-D3

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 n-Octanol
Eps= 9.862900
Eps(inf)= 2.043470

JOB |

Energies

Energy Value Units
SCF Done: -1827.24663999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0498 -0.6264 -1.6901 9.2276

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.0642 -177.8924 -175.4754 -2.7629 6.3074 11.3370

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