GENERAL INFO

Title: /bis_PAm2 bis_PAm2_C2h_PPrelaxedscan_3
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/451961
Program: Gaussian 03 AM64L-G03RevD.02
Author: Pye, Cory
Formula: H8N4P2
Calculation type: Geometry optimization Minimum
Method(s): UHF UB3LYP

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

JOB |

Energies

Energy Value Units
SCF Done: -903.867448861 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 0.9335

JOB |

Energies

Energy Value Units
SCF Done: -906.496460203 Eh

Energy Value Units

Spin

S^2

S**2 before annihilation = 0.3922

Report data Creative Commons License
This HTML file Creative Commons License