GENERAL INFO

Title: /bis-PEtAm2 bis-PEtAm2_C2_4_PPrelaxedscan_10
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/452009
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: -1057.66679793 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 1.0365

JOB |

Energies

Energy Value Units
SCF Done: -1061.29044427 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.8987

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 1.0044 1.0044

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1682 -71.4534 -75.0603 -7.5725 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1061.31740231 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.9289

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.8508 0.8508

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9101 -73.2419 -77.2340 -7.7147 0.0000 0.0000

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