GENERAL INFO

Title: /bis_PAm2 bis_PAm2_C2_2_2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451957
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: H8N4P2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group NOp

JOB |

Energies

Energy Value Units
SCF Done: -906.566687487 Eh

Energy Value Units

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.2317 2.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2936 -44.4648 -55.1309 -6.7235 0.0000 0.0000

JOB |

Energies

Energy Value Units
Zero-point correction 0.108397 Eh
Thermal correction to Energy 0.118038 Eh
Thermal correction to Enthalpy 0.118982 Eh
Thermal correction to Gibbs Free Energy 0.074313 Eh
Sum of electronic and zero-point Energies -906.458290 Eh
Sum of electronic and thermal Energies -906.448650 Eh
Sum of electronic and thermal Enthalpies -906.447706 Eh
Sum of electronic and thermal Free Energies -906.492374 Eh

Energy Value Units

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 2.2317 2.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2936 -44.4648 -55.1309 -6.7235 0.0000 0.0000

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