GENERAL INFO

Title: /calcs/02_Protected_Couplers/02_R2_DADPA/01_My/03_NO2 _GO_S_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320332
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C12H6N4O4
Calculation type: Geometry optimization Minimum
Method(s): UPBE1PBE

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -979.606515530 Eh

Spin

S^2

S**2 before annihilation = 1.1072

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9345 -142.2865 -110.8878 12.1730 0.0002 -0.0001

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