GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_C2_4_PPrelaxedscan_15
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452014
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C4H12N4P2
Calculation type: Geometry optimization Minimum
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group NOp

JOB |

Energies

Energy Value Units
SCF Done: -1061.34292150 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.0000

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.5087 0.5087

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.9066 -64.9041 -77.2626 -8.4809 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1061.33925841 Eh

Spin

S^2

S**2 before annihilation = 0.0000

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