GENERAL INFO

Title: /PAm2_doublet PAm2_Cs_1_doublet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451942
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: -446.691255446 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 0.7537

JOB |

Energies

Energy Value Units
SCF Done: -446.691255446 Eh
Zero-point correction 0.060505 Eh
Thermal correction to Energy 0.064469 Eh
Thermal correction to Enthalpy 0.065413 Eh
Thermal correction to Gibbs Free Energy 0.033771 Eh
Sum of electronic and zero-point Energies -446.630750 Eh
Sum of electronic and thermal Energies -446.626787 Eh
Sum of electronic and thermal Enthalpies -446.625843 Eh
Sum of electronic and thermal Free Energies -446.657484 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -449.601592759 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7563

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1776 1.6922 0.0000 1.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4040 -25.4960 -20.5101 -2.1354 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -449.601592759 Eh
Zero-point correction 0.054037 Eh
Thermal correction to Energy 0.058712 Eh
Thermal correction to Enthalpy 0.059656 Eh
Thermal correction to Gibbs Free Energy 0.026747 Eh
Sum of electronic and zero-point Energies -449.547556 Eh
Sum of electronic and thermal Energies -449.542881 Eh
Sum of electronic and thermal Enthalpies -449.541937 Eh
Sum of electronic and thermal Free Energies -449.574846 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7563

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1776 1.6922 0.0000 1.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.4040 -25.4960 -20.5101 -2.1354 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -451.925819858 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7659

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2552 0.6551 0.0000 2.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5783 -27.1520 -18.9902 -3.4716 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -451.925819858 Eh
Zero-point correction 0.055700 Eh
Thermal correction to Energy 0.059870 Eh
Thermal correction to Enthalpy 0.060814 Eh
Thermal correction to Gibbs Free Energy 0.028924 Eh
Sum of electronic and zero-point Energies -451.870120 Eh
Sum of electronic and thermal Energies -451.865950 Eh
Sum of electronic and thermal Enthalpies -451.865006 Eh
Sum of electronic and thermal Free Energies -451.896896 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7659

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2552 0.6551 0.0000 2.3485

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.5783 -27.1520 -18.9902 -3.4716 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -451.935864318 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7676

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1314 0.8226 0.0000 2.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9387 -27.4017 -19.7027 -3.7111 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -451.935864318 Eh
Zero-point correction 0.055543 Eh
Thermal correction to Energy 0.059751 Eh
Thermal correction to Enthalpy 0.060695 Eh
Thermal correction to Gibbs Free Energy 0.028752 Eh
Sum of electronic and zero-point Energies -451.880322 Eh
Sum of electronic and thermal Energies -451.876113 Eh
Sum of electronic and thermal Enthalpies -451.875169 Eh
Sum of electronic and thermal Free Energies -451.907113 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7676

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1314 0.8226 0.0000 2.2847

Quadrupole moment

XX YY ZZ XY XZ YZ
-28.9387 -27.4017 -19.7027 -3.7111 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -453.231402197 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7533

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1755 0.7907 0.0000 2.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4240 -26.9493 -18.4018 -3.3414 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -453.231402197 Eh
Zero-point correction 0.051721 Eh
Thermal correction to Energy 0.056030 Eh
Thermal correction to Enthalpy 0.056974 Eh
Thermal correction to Gibbs Free Energy 0.024825 Eh
Sum of electronic and zero-point Energies -453.179681 Eh
Sum of electronic and thermal Energies -453.175373 Eh
Sum of electronic and thermal Enthalpies -453.174428 Eh
Sum of electronic and thermal Free Energies -453.206577 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7533

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1755 0.7907 0.0000 2.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.4240 -26.9493 -18.4018 -3.3414 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -453.246136544 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7537

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0144 0.8896 0.0000 2.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2896 -27.4018 -19.4992 -3.7895 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -453.246136544 Eh
Zero-point correction 0.051637 Eh
Thermal correction to Energy 0.055982 Eh
Thermal correction to Enthalpy 0.056926 Eh
Thermal correction to Gibbs Free Energy 0.024737 Eh
Sum of electronic and zero-point Energies -453.194499 Eh
Sum of electronic and thermal Energies -453.190154 Eh
Sum of electronic and thermal Enthalpies -453.189210 Eh
Sum of electronic and thermal Free Energies -453.221399 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7537

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0144 0.8896 0.0000 2.2021

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2896 -27.4018 -19.4992 -3.7895 0.0000 0.0000

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