GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_Ci_1_PPrigidscan_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452031
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C4H12N4P2
Calculation type: Single point Structure
Method(s): UHF

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1045.40956558 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 1.0071

JOB |

Energies

Energy Value Units
SCF Done: -1052.13630571 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.9872

Mulliken charges

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
-70.7222 -72.1609 -68.0591 -1.1562 -8.7892 1.3106

JOB |

Energies

Energy Value Units
SCF Done: -1057.64149880 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 1.0083

JOB |

Energies

Energy Value Units
SCF Done: -1057.65861131 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 1.0123

JOB |

Energies

Energy Value Units
SCF Done: -1061.33231836 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 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2450 -74.7931 -68.1576 0.4669 -8.8338 1.6195

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