GENERAL INFO

Title: /PAm2_doublet PAm2_Cs_2_doublet
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451943
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 K
Pressure 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: -449.601592804 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
0.1759 1.6924 0.0000 1.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3957 -25.4982 -20.5177 2.1356 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -449.601592804 Eh
Zero-point correction 0.054038 Eh
Thermal correction to Energy 0.058712 Eh
Thermal correction to Enthalpy 0.059656 Eh
Thermal correction to Gibbs Free Energy 0.026751 Eh
Sum of electronic and zero-point Energies -449.547555 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 -449.574842 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
0.1759 1.6924 0.0000 1.7015

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3957 -25.4982 -20.5177 2.1356 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -451.922873955 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7656

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1417 3.0176 0.0000 3.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4229 -24.7406 -26.9619 0.7744 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -451.922873955 Eh
Zero-point correction 0.054559 Eh
Thermal correction to Energy 0.059017 Eh
Thermal correction to Enthalpy 0.059961 Eh
Thermal correction to Gibbs Free Energy 0.027491 Eh
Sum of electronic and zero-point Energies -451.868315 Eh
Sum of electronic and thermal Energies -451.863857 Eh
Sum of electronic and thermal Enthalpies -451.862913 Eh
Sum of electronic and thermal Free Energies -451.895383 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7656

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1417 3.0176 0.0000 3.2264

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.4229 -24.7406 -26.9619 0.7744 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -451.932138516 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7671

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2659 2.6597 0.0000 2.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3547 -25.1697 -25.9787 1.1906 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -451.932138516 Eh
Zero-point correction 0.054135 Eh
Thermal correction to Energy 0.058836 Eh
Thermal correction to Enthalpy 0.059780 Eh
Thermal correction to Gibbs Free Energy 0.026781 Eh
Sum of electronic and zero-point Energies -451.878003 Eh
Sum of electronic and thermal Energies -451.873303 Eh
Sum of electronic and thermal Enthalpies -451.872359 Eh
Sum of electronic and thermal Free Energies -451.905358 Eh

Energy Value Units

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7671

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2659 2.6597 0.0000 2.9456

Quadrupole moment

XX YY ZZ XY XZ YZ
-26.3547 -25.1697 -25.9787 1.1906 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -453.226846590 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
-1.3618 2.8843 0.0000 3.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7637 -24.1349 -24.2787 0.8870 0.0000 0.0000

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Energies

Energy Value Units
SCF Done: -453.226846590 Eh
Zero-point correction 0.050238 Eh
Thermal correction to Energy 0.055054 Eh
Thermal correction to Enthalpy 0.055998 Eh
Thermal correction to Gibbs Free Energy 0.022911 Eh
Sum of electronic and zero-point Energies -453.176608 Eh
Sum of electronic and thermal Energies -453.171793 Eh
Sum of electronic and thermal Enthalpies -453.170848 Eh
Sum of electronic and thermal Free Energies -453.203935 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
-1.3618 2.8843 0.0000 3.1896

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.7637 -24.1349 -24.2787 0.8870 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -453.246136528 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
-2.0112 0.8901 0.0000 2.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2876 -27.4025 -19.4950 -3.7902 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -453.246136528 Eh
Zero-point correction 0.051634 Eh
Thermal correction to Energy 0.055980 Eh
Thermal correction to Enthalpy 0.056924 Eh
Thermal correction to Gibbs Free Energy 0.024733 Eh
Sum of electronic and zero-point Energies -453.194503 Eh
Sum of electronic and thermal Energies -453.190157 Eh
Sum of electronic and thermal Enthalpies -453.189213 Eh
Sum of electronic and thermal Free Energies -453.221403 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
-2.0112 0.8901 0.0000 2.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-29.2876 -27.4025 -19.4950 -3.7902 0.0000 0.0000

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