GENERAL INFO

Title: 000128950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 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: -602.165182622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4177 1.8393 1.1826 2.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6166 -75.7326 -68.9335 7.4021 4.2571 1.1197

JOB |

Energies

Energy Value Units
SCF Done: -602.165186563 Eh
Zero-point correction 0.152723 Eh
Thermal correction to Energy 0.162705 Eh
Thermal correction to Enthalpy 0.163649 Eh
Thermal correction to Gibbs Free Energy 0.117398 Eh
Sum of electronic and zero-point Energies -602.012463 Eh
Sum of electronic and thermal Energies -602.002482 Eh
Sum of electronic and thermal Enthalpies -602.001538 Eh
Sum of electronic and thermal Free Energies -602.047788 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5004 -1.8677 1.1034 2.2262

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.0750 -76.2052 -69.0902 6.9388 -3.8591 -1.1859

Report data Creative Commons License
This HTML file Creative Commons License