GENERAL INFO

Title: /PAm2_doublet PAm2_C2v_2_doublet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451941
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

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Energies

Energy Value Units
SCF Done: -446.680980270 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 0.7530

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Energies

Energy Value Units
SCF Done: -446.680980270 Eh
Zero-point correction 0.057096 Eh
Thermal correction to Energy 0.061120 Eh
Thermal correction to Enthalpy 0.062064 Eh
Thermal correction to Gibbs Free Energy 0.030537 Eh
Sum of electronic and zero-point Energies -446.623884 Eh
Sum of electronic and thermal Energies -446.619860 Eh
Sum of electronic and thermal Enthalpies -446.618916 Eh
Sum of electronic and thermal Free Energies -446.650443 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 0.7530

IR spectrum

Selected frequency:

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Energies

Energy Value Units
SCF Done: -449.600466508 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7570

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.6977 1.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0670 -19.4981 -23.8617 0.0000 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -449.600466508 Eh
Zero-point correction 0.053420 Eh
Thermal correction to Energy 0.057720 Eh
Thermal correction to Enthalpy 0.058664 Eh
Thermal correction to Gibbs Free Energy 0.027065 Eh
Sum of electronic and zero-point Energies -449.547046 Eh
Sum of electronic and thermal Energies -449.542747 Eh
Sum of electronic and thermal Enthalpies -449.541803 Eh
Sum of electronic and thermal Free Energies -449.573401 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7570

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.6977 1.6977

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.0670 -19.4981 -23.8617 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -451.920319018 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7673

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.0055 2.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8060 -18.7819 -23.7861 0.0000 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -451.920319018 Eh
Zero-point correction 0.052831 Eh
Thermal correction to Energy 0.056209 Eh
Thermal correction to Enthalpy 0.057153 Eh
Thermal correction to Gibbs Free Energy 0.027172 Eh
Sum of electronic and zero-point Energies -451.867488 Eh
Sum of electronic and thermal Energies -451.864110 Eh
Sum of electronic and thermal Enthalpies -451.863166 Eh
Sum of electronic and thermal Free Energies -451.893147 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7673

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.0055 2.0055

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.8060 -18.7819 -23.7861 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -451.932189930 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7683

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.9654 1.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0993 -19.5059 -24.5385 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -451.932189930 Eh
Zero-point correction 0.053082 Eh
Thermal correction to Energy 0.057094 Eh
Thermal correction to Enthalpy 0.058039 Eh
Thermal correction to Gibbs Free Energy 0.026815 Eh
Sum of electronic and zero-point Energies -451.879108 Eh
Sum of electronic and thermal Energies -451.875095 Eh
Sum of electronic and thermal Enthalpies -451.874151 Eh
Sum of electronic and thermal Free Energies -451.905375 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7683

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -1.9654 1.9654

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.0993 -19.5059 -24.5385 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -453.224555667 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
0.0000 0.0000 -2.1671 2.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7310 -18.1308 -23.4221 0.0000 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -453.224555667 Eh
Zero-point correction 0.049239 Eh
Thermal correction to Energy 0.052723 Eh
Thermal correction to Enthalpy 0.053667 Eh
Thermal correction to Gibbs Free Energy 0.023487 Eh
Sum of electronic and zero-point Energies -453.175317 Eh
Sum of electronic and thermal Energies -453.171833 Eh
Sum of electronic and thermal Enthalpies -453.170889 Eh
Sum of electronic and thermal Free Energies -453.201068 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
0.0000 0.0000 -2.1671 2.1671

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.7310 -18.1308 -23.4221 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -453.241889348 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7538

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.0291 2.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6248 -19.3394 -24.4043 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -453.241889348 Eh
Zero-point correction 0.049365 Eh
Thermal correction to Energy 0.053573 Eh
Thermal correction to Enthalpy 0.054518 Eh
Thermal correction to Gibbs Free Energy 0.022735 Eh
Sum of electronic and zero-point Energies -453.192525 Eh
Sum of electronic and thermal Energies -453.188316 Eh
Sum of electronic and thermal Enthalpies -453.187372 Eh
Sum of electronic and thermal Free Energies -453.219154 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7538

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -2.0291 2.0291

Quadrupole moment

XX YY ZZ XY XZ YZ
-31.6248 -19.3394 -24.4043 0.0000 0.0000 0.0000

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