GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_C2_3_PPrigidscan_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451986
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: C4H12N4P2
Calculation type: Single point Structure
Method(s): UB3LYP

ATOM INFO

Atomic coordinates [Å]

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -1061.21549775 Eh

Energy Value Units

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 1.3307 1.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7551 -57.9430 -73.6902 2.9954 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1061.31181074 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.8934

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.7487 1.7487

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3406 -63.6826 -75.8561 3.1470 0.0000 0.0000

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