GENERAL INFO

Title: /PAm2_doublet PAm2_C1_2_doublet_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451952
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 K
Pressure 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: -451.941167094 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
-0.0002 0.6996 0.0007 0.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.5032 -28.0985 -28.3306 -0.0012 2.1685 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -451.941167094 Eh
Zero-point correction 0.056479 Eh
Thermal correction to Energy 0.061011 Eh
Thermal correction to Enthalpy 0.061955 Eh
Thermal correction to Gibbs Free Energy 0.029506 Eh
Sum of electronic and zero-point Energies -451.884688 Eh
Sum of electronic and thermal Energies -451.880156 Eh
Sum of electronic and thermal Enthalpies -451.879212 Eh
Sum of electronic and thermal Free Energies -451.911661 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
-0.0002 0.6996 0.0007 0.6996

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.5032 -28.0985 -28.3306 -0.0012 2.1685 0.0005

JOB |

Energies

Energy Value Units
SCF Done: -453.234288215 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7535

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4652 1.5877 1.3896 2.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7368 -26.1647 -26.8546 -1.2603 -1.1788 1.3022

JOB |

Energies

Energy Value Units
SCF Done: -453.234288215 Eh
Zero-point correction 0.051677 Eh
Thermal correction to Energy 0.056763 Eh
Thermal correction to Enthalpy 0.057707 Eh
Thermal correction to Gibbs Free Energy 0.024136 Eh
Sum of electronic and zero-point Energies -453.182611 Eh
Sum of electronic and thermal Energies -453.177526 Eh
Sum of electronic and thermal Enthalpies -453.176581 Eh
Sum of electronic and thermal Free Energies -453.210153 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7535

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4652 1.5877 1.3896 2.1605

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7368 -26.1647 -26.8546 -1.2603 -1.1788 1.3022

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