GENERAL INFO

Title: 000286342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178542
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N4O2
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: -602.149205084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8239 3.2151 -0.0091 4.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4199 -72.5685 -68.6195 10.7104 -0.0222 0.0246

JOB |

Energies

Energy Value Units
SCF Done: -602.149211264 Eh
Zero-point correction 0.146898 Eh
Thermal correction to Energy 0.158738 Eh
Thermal correction to Enthalpy 0.159682 Eh
Thermal correction to Gibbs Free Energy 0.106249 Eh
Sum of electronic and zero-point Energies -602.002313 Eh
Sum of electronic and thermal Energies -601.990474 Eh
Sum of electronic and thermal Enthalpies -601.989530 Eh
Sum of electronic and thermal Free Energies -602.042963 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6811 -3.3350 0.0025 4.2790

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3537 -73.8398 -68.6196 10.5402 -0.0067 -0.0004

Report data Creative Commons License
This HTML file Creative Commons License