GENERAL INFO

Title: 000266441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165884
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: -602.161407060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0170 -2.0153 -0.4122 9.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.5023 -78.6556 -71.6441 -9.0229 -1.4437 0.5450

JOB |

Energies

Energy Value Units
SCF Done: -602.161414133 Eh
Zero-point correction 0.149630 Eh
Thermal correction to Energy 0.160988 Eh
Thermal correction to Enthalpy 0.161932 Eh
Thermal correction to Gibbs Free Energy 0.111706 Eh
Sum of electronic and zero-point Energies -602.011784 Eh
Sum of electronic and thermal Energies -602.000426 Eh
Sum of electronic and thermal Enthalpies -601.999482 Eh
Sum of electronic and thermal Free Energies -602.049708 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9878 -2.1748 0.1654 9.2486

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8729 -78.3556 -71.7275 9.0816 -0.8330 -0.0287

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