GENERAL INFO

Title: /Nu_attack_scans I11r-lowest-2
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/53531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Pérez-Soto, Raúl
Formula: C37H35CuN2O5S
Calculation type: Single point Minimum
Method(s): - Grimme-D3

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

Frozen section

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent TetraHydroFuran
Eps= 7.425700
Eps(inf)= 1.974025

JOB |

Energies

Energy Value Units
SCF Done: -2510.99315310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.4040 15.6677 -8.3894 20.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5007 35.7398 -328.5734 103.6722 38.2540 -17.0507

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