GENERAL INFO

Title: /bis_PAm2 bis_PAm2_C2h_PPrelaxedscan_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451959
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: -893.382918540 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.0046

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
-43.9858 -33.2165 -57.8699 3.5792 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -899.226314352 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.9967

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.4017 1.4017

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0962 -47.4536 -47.6793 -3.2107 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -903.848912953 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 1.0244

JOB |

Energies

Energy Value Units
SCF Done: -903.866445375 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.0288

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
-50.3686 -40.3825 -54.1504 4.9269 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -906.480649260 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.8543

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.5693 2.5693

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.3897 -43.6566 -52.7162 -7.2328 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -906.515068135 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.8483

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.1896 2.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.0083 -45.4414 -54.7447 -6.0995 0.0000 0.0000

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