GENERAL INFO

Title: /calcs/02_Protected_Couplers/02_R2_DADPA/01_My/01_NH2 _SP_T_
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/320337
Program: Gaussian 09 ES64L-G09RevD.01
Author: Santiago Piera, Raul
Formula: C12H10N4
Calculation type: Single point Structure
Method(s): UPBE1PBE

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 3

JOB |

Energies

Energy Value Units
SCF Done: -681.578120750 Eh

Energy Value Units
HF -681.5781207 Eh

Spin

S^2

S**2 before annihilation = 2.1086

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
-84.2872 -68.7376 -99.0321 10.8589 0.0000 0.0000

Report data Creative Commons License
This HTML file Creative Commons License