GENERAL INFO

Title: /bis_PAm2 bis_PAm2_C2h_PPrelaxedscan_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451960
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: H8N4P2
Calculation type: Geometry optimization Minimum
Method(s): UHF UB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -899.208885788 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.0107

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
-49.6690 -47.0967 -45.3309 2.1666 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -906.461646707 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.9839

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
-48.5778 -37.7632 -52.8511 5.8748 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -906.495494847 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.8604

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
-50.3305 -41.5892 -54.2836 4.2757 0.0000 0.0000

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