GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_C2_4_PPrelaxedscan_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452000
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C4H12N4P2
Calculation type: Single point Structure
Method(s):

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity:

JOB |

Energies

Energy Value Units
SCF Done: -1045.41384896 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.0093

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.5990 0.5990

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6513 -61.8682 -75.7111 -6.7268 0.0000 0.0000

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