GENERAL INFO

Title: /PAm2_doublet PAm2_C2v_1_doublet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451940
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: H4N2P
Calculation type: Geometry optimization Minimum
Method(s): UHF UB3LYP
Temperature 298.150 298.150 298.150 298.150 298.150 298.150 K
Pressure 1.00000 1.00000 1.00000 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: -446.684979969 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 0.7558

JOB |

Energies

Energy Value Units
SCF Done: -446.684979969 Eh
Zero-point correction 0.059575 Eh
Thermal correction to Energy 0.063028 Eh
Thermal correction to Enthalpy 0.063972 Eh
Thermal correction to Gibbs Free Energy 0.033814 Eh
Sum of electronic and zero-point Energies -446.625405 Eh
Sum of electronic and thermal Energies -446.621952 Eh
Sum of electronic and thermal Enthalpies -446.621008 Eh
Sum of electronic and thermal Free Energies -446.651166 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 0.7558

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -449.596966863 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7561

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.3900 2.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8922 -25.6271 -26.7843 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -449.596966863 Eh
Zero-point correction 0.053156 Eh
Thermal correction to Energy 0.057180 Eh
Thermal correction to Enthalpy 0.058124 Eh
Thermal correction to Gibbs Free Energy 0.027079 Eh
Sum of electronic and zero-point Energies -449.543811 Eh
Sum of electronic and thermal Energies -449.539787 Eh
Sum of electronic and thermal Enthalpies -449.538843 Eh
Sum of electronic and thermal Free Energies -449.569887 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7561

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.3900 2.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-21.8922 -25.6271 -26.7843 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -451.922144256 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7694

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.3748 3.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6319 -29.7279 -25.1165 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -451.922144256 Eh
Zero-point correction 0.054260 Eh
Thermal correction to Energy 0.058005 Eh
Thermal correction to Enthalpy 0.058949 Eh
Thermal correction to Gibbs Free Energy 0.028408 Eh
Sum of electronic and zero-point Energies -451.867884 Eh
Sum of electronic and thermal Energies -451.864140 Eh
Sum of electronic and thermal Enthalpies -451.863195 Eh
Sum of electronic and thermal Free Energies -451.893736 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7694

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.3748 3.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.6319 -29.7279 -25.1165 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -451.930682798 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7720

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.2109 3.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.9323 -30.2525 -26.0695 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -451.930682798 Eh
Zero-point correction 0.054078 Eh
Thermal correction to Energy 0.057866 Eh
Thermal correction to Enthalpy 0.058810 Eh
Thermal correction to Gibbs Free Energy 0.028204 Eh
Sum of electronic and zero-point Energies -451.876605 Eh
Sum of electronic and thermal Energies -451.872817 Eh
Sum of electronic and thermal Enthalpies -451.871873 Eh
Sum of electronic and thermal Free Energies -451.902479 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7720

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.2109 3.2109

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.9323 -30.2525 -26.0695 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -453.223849408 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7546

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.4125 3.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8051 -29.0777 -24.7784 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -453.223849408 Eh
Zero-point correction 0.049978 Eh
Thermal correction to Energy 0.053916 Eh
Thermal correction to Enthalpy 0.054860 Eh
Thermal correction to Gibbs Free Energy 0.023989 Eh
Sum of electronic and zero-point Energies -453.173871 Eh
Sum of electronic and thermal Energies -453.169933 Eh
Sum of electronic and thermal Enthalpies -453.168989 Eh
Sum of electronic and thermal Free Energies -453.199861 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7546

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.4125 3.4125

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.8051 -29.0776 -24.7784 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -453.237435073 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7551

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.0958 3.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2458 -30.0389 -26.1635 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -453.237435073 Eh
Zero-point correction 0.049796 Eh
Thermal correction to Energy 0.053807 Eh
Thermal correction to Enthalpy 0.054751 Eh
Thermal correction to Gibbs Free Energy 0.023767 Eh
Sum of electronic and zero-point Energies -453.187639 Eh
Sum of electronic and thermal Energies -453.183628 Eh
Sum of electronic and thermal Enthalpies -453.182684 Eh
Sum of electronic and thermal Free Energies -453.213668 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7551

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -3.0958 3.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.2458 -30.0389 -26.1635 0.0000 0.0000 0.0000

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