GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_C2_3_PPrelaxedscan_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451981
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: -1057.65540777 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 1.0332

JOB |

Energies

Energy Value Units
SCF Done: -1057.66325846 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 1.0188

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.0217 2.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0858 -62.7033 -76.2275 2.8901 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1061.34467856 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 1.5307 1.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2421 -61.4045 -74.0605 3.5701 0.0000 0.0000

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