GENERAL INFO

Title: /PAm2_doublet PAm2_C1_2_doublet_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451951
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: H4N2P
Calculation type: Geometry optimization Minimum
Method(s): UHF
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group NOp

JOB |

Energies

Energy Value Units
SCF Done: -451.930909803 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7665

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.6325 -0.0011 0.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.9169 -27.4401 -27.2897 0.0010 2.3751 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -451.930909803 Eh
Zero-point correction 0.056608 Eh
Thermal correction to Energy 0.061127 Eh
Thermal correction to Enthalpy 0.062072 Eh
Thermal correction to Gibbs Free Energy 0.029629 Eh
Sum of electronic and zero-point Energies -451.874301 Eh
Sum of electronic and thermal Energies -451.869782 Eh
Sum of electronic and thermal Enthalpies -451.868838 Eh
Sum of electronic and thermal Free Energies -451.901281 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7665

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.6325 -0.0011 0.6325

Quadrupole moment

XX YY ZZ XY XZ YZ
-18.9169 -27.4401 -27.2897 0.0010 2.3751 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -451.938749540 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7683

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0059 1.2337 0.7482 1.4428

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.4962 -27.2536 -28.5896 -1.1378 0.6184 0.8674

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