GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_C2_4_PPrelaxedscan_7
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452006
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C4H12N4P2
Calculation type: Geometry optimization Minimum
Method(s): UHF

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1057.64915629 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 1.0331

JOB |

Energies

Energy Value Units
SCF Done: -1057.65540784 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 1.0332

JOB |

Energies

Energy Value Units
SCF Done: -1057.66631581 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.0367

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.8563 0.8563

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4793 -73.0631 -76.7806 -8.5617 0.0000 0.0000

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