GENERAL INFO

Title: /PAm2_doublet PAm2_C1_1_doublet_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451948
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: -449.605223768 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 1.4186 -0.0001 1.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9987 -25.7267 -26.7221 0.0003 -0.7686 0.0001

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Energies

Energy Value Units
SCF Done: -449.605223768 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 0.026973 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 -449.578250 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 1.4186 -0.0001 1.4186

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.9987 -25.7267 -26.7221 0.0003 -0.7686 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -451.928193999 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7670

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5235 1.4448 1.5156 2.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.6037 -26.3692 -26.8850 -1.3860 -1.1126 1.3811

JOB |

Energies

Energy Value Units
SCF Done: -451.928193999 Eh
Zero-point correction 0.055424 Eh
Thermal correction to Energy 0.060500 Eh
Thermal correction to Enthalpy 0.061444 Eh
Thermal correction to Gibbs Free Energy 0.027734 Eh
Sum of electronic and zero-point Energies -451.872770 Eh
Sum of electronic and thermal Energies -451.867694 Eh
Sum of electronic and thermal Enthalpies -451.866750 Eh
Sum of electronic and thermal Free Energies -451.900460 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7670

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5235 1.4448 1.5156 2.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.6037 -26.3692 -26.8850 -1.3860 -1.1126 1.3811

JOB |

Energies

Energy Value Units
SCF Done: -451.941167080 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
-0.0005 0.7011 0.0008 0.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.5009 -28.0985 -28.3284 -0.0021 2.1615 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -451.941167080 Eh
Zero-point correction 0.056476 Eh
Thermal correction to Energy 0.061009 Eh
Thermal correction to Enthalpy 0.061953 Eh
Thermal correction to Gibbs Free Energy 0.029502 Eh
Sum of electronic and zero-point Energies -451.884692 Eh
Sum of electronic and thermal Energies -451.880158 Eh
Sum of electronic and thermal Enthalpies -451.879214 Eh
Sum of electronic and thermal Free Energies -451.911665 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
-0.0005 0.7011 0.0008 0.7011

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.5009 -28.0985 -28.3284 -0.0021 2.1615 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -453.234288356 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7535

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4595 1.5921 1.3818 2.1576

Quadrupole moment

XX YY ZZ XY XZ YZ
-19.7223 -26.1571 -26.8595 -1.2587 -1.1668 1.2927

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