GENERAL INFO

Title: 000028782
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 N 4 O 2
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: -605.741586133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5843 0.3887 -3.9779 6.0820

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4403 -70.2002 -74.6249 4.2020 2.8104 -3.5986

JOB |

Energies

Energy Value Units
SCF Done: -605.741511202 Eh
Zero-point correction 0.217649 Eh
Thermal correction to Energy 0.230654 Eh
Thermal correction to Enthalpy 0.231598 Eh
Thermal correction to Gibbs Free Energy 0.179130 Eh
Sum of electronic and zero-point Energies -605.523862 Eh
Sum of electronic and thermal Energies -605.510857 Eh
Sum of electronic and thermal Enthalpies -605.509913 Eh
Sum of electronic and thermal Free Energies -605.562381 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9441 4.3265 -1.6498 6.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1466 -70.5041 -69.9673 -1.6137 3.7979 3.8058

Report data Creative Commons License
This HTML file Creative Commons License