GENERAL INFO

Title: /noDisp/complexes sin-sime3cunh33
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/15017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Besora, Maria
Formula: C 3 H 18 Cu 1 N 3 Si 1
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -776.141219668 Eh

Energy Value Units
HF -776.1412197 Eh

Spin

S^2

S**2 before annihilation = 0.7525

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7815 0.0234 0.0267 5.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1303 -48.8564 -48.9178 0.0528 0.0185 -0.0055

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