GENERAL INFO

Title: 000134496
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74399
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 N 8
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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 C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -634.878257365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0214 -4.1460 1.6172 4.4503

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0686 -69.0513 -72.3962 0.0847 -0.2432 -5.8799

JOB |

Energies

Energy Value Units
SCF Done: -634.878221868 Eh
Zero-point correction 0.196333 Eh
Thermal correction to Energy 0.210602 Eh
Thermal correction to Enthalpy 0.211546 Eh
Thermal correction to Gibbs Free Energy 0.153259 Eh
Sum of electronic and zero-point Energies -634.681889 Eh
Sum of electronic and thermal Energies -634.667620 Eh
Sum of electronic and thermal Enthalpies -634.666676 Eh
Sum of electronic and thermal Free Energies -634.724963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0016 4.4256 -0.4663 4.4501

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.0666 -66.8899 -75.1474 0.0133 0.0016 -4.2245

Report data Creative Commons License
This HTML file Creative Commons License