GENERAL INFO

Title: /PAm2_doublet PAm2_C1_1_doublet_1
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451947
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: H4N2P
Calculation type: Geometry optimization Minimum
Method(s): UHF
Temperature 298.150 K
Pressure 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: -446.691484133 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 0.7541

JOB |

Energies

Energy Value Units
SCF Done: -446.691484133 Eh
Zero-point correction 0.060577 Eh
Thermal correction to Energy 0.065330 Eh
Thermal correction to Enthalpy 0.066274 Eh
Thermal correction to Gibbs Free Energy 0.032937 Eh
Sum of electronic and zero-point Energies -446.630907 Eh
Sum of electronic and thermal Energies -446.626155 Eh
Sum of electronic and thermal Enthalpies -446.625210 Eh
Sum of electronic and thermal Free Energies -446.658547 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 0.7541

IR spectrum

Selected frequency:

JOB |

Energies

Energy Value Units
SCF Done: -449.605186943 Eh

Spin

Mulliken atomic spin densities

S^2

S**2 before annihilation = 0.7566

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0433 1.4320 -0.0807 1.4349

Quadrupole moment

XX YY ZZ XY XZ YZ
-20.0316 -25.7527 -26.6607 0.2486 -0.7255 0.1428

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