GENERAL INFO

Title: thiophanate_CONF78_octanol
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/467368
Program: Gaussian 16 EM64L-G16RevC.01
Author: Alcamí, Manuel
Formula: C14H17N4O4S2
Calculation type: Single point Structure
Method(s): - Grimme-D3

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

JOB |

Energies

Energy Value Units
SCF Done: -1860.64502467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3669 -3.9437 -5.0939 6.5855

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.9665 -161.1602 -193.6400 1.9259 18.9195 -1.3466

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