GENERAL INFO

Title: /PAm2_doublet PAm2_C2_2_doublet_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451945
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: H4N2P
Calculation type: Geometry optimization Minimum
Method(s): UHF
Temperature 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 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: -449.605223767 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7565

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.4182 1.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7046 -20.0160 -25.7268 -0.8427 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -449.605223767 Eh
Zero-point correction 0.054839 Eh
Thermal correction to Energy 0.059949 Eh
Thermal correction to Enthalpy 0.060893 Eh
Thermal correction to Gibbs Free Energy 0.027628 Eh
Sum of electronic and zero-point Energies -449.550385 Eh
Sum of electronic and thermal Energies -449.545275 Eh
Sum of electronic and thermal Enthalpies -449.544330 Eh
Sum of electronic and thermal Free Energies -449.577596 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7565

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.4182 1.4182

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7046 -20.0160 -25.7268 -0.8427 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -451.925594794 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7672

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.6621 2.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0749 -23.8545 -24.5786 -4.1248 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -451.925594794 Eh
Zero-point correction 0.054153 Eh
Thermal correction to Energy 0.058971 Eh
Thermal correction to Enthalpy 0.059915 Eh
Thermal correction to Gibbs Free Energy 0.027455 Eh
Sum of electronic and zero-point Energies -451.871442 Eh
Sum of electronic and thermal Energies -451.866623 Eh
Sum of electronic and thermal Enthalpies -451.865679 Eh
Sum of electronic and thermal Free Energies -451.898140 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7672

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.6621 2.6621

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.0749 -23.8545 -24.5786 -4.1248 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -451.941167086 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7679

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.6985 0.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1474 -19.6833 -28.1017 2.5035 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -451.941167086 Eh
Zero-point correction 0.056480 Eh
Thermal correction to Energy 0.061012 Eh
Thermal correction to Enthalpy 0.061957 Eh
Thermal correction to Gibbs Free Energy 0.030161 Eh
Sum of electronic and zero-point Energies -451.884687 Eh
Sum of electronic and thermal Energies -451.880155 Eh
Sum of electronic and thermal Enthalpies -451.879210 Eh
Sum of electronic and thermal Free Energies -451.911006 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7679

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.6985 0.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.1474 -19.6833 -28.1017 2.5035 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -453.232188286 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7534

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.2909 2.2909

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.7722 -19.4694 -25.2033 -1.7821 0.0000 0.0000

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