GENERAL INFO

Title: 000208765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121841
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: -602.129663771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1165 -5.9517 -2.0179 8.1039

Quadrupole moment

XX YY ZZ XY XZ YZ
-33.9408 -68.5777 -72.2020 -1.2353 -7.5873 -0.5346

JOB |

Energies

Energy Value Units
SCF Done: -602.129670005 Eh
Zero-point correction 0.147889 Eh
Thermal correction to Energy 0.159583 Eh
Thermal correction to Enthalpy 0.160528 Eh
Thermal correction to Gibbs Free Energy 0.109391 Eh
Sum of electronic and zero-point Energies -601.981781 Eh
Sum of electronic and thermal Energies -601.970087 Eh
Sum of electronic and thermal Enthalpies -601.969142 Eh
Sum of electronic and thermal Free Energies -602.020279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7650 6.5554 0.0077 8.1042

Quadrupole moment

XX YY ZZ XY XZ YZ
-32.7511 -71.3780 -72.1712 2.3926 0.0169 -0.0072

Report data Creative Commons License
This HTML file Creative Commons License