GENERAL INFO

Title: 000237014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H8N2O2
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: -492.771069057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8858 7.4299 0.7475 7.7018

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.0326 -67.2816 -57.9144 -8.9476 -7.4880 -6.6551

JOB |

Energies

Energy Value Units
SCF Done: -492.771065155 Eh
Zero-point correction 0.138327 Eh
Thermal correction to Energy 0.148046 Eh
Thermal correction to Enthalpy 0.148990 Eh
Thermal correction to Gibbs Free Energy 0.103132 Eh
Sum of electronic and zero-point Energies -492.632738 Eh
Sum of electronic and thermal Energies -492.623019 Eh
Sum of electronic and thermal Enthalpies -492.622075 Eh
Sum of electronic and thermal Free Energies -492.667933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4164 6.2221 -1.0471 7.7016

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9533 -62.6424 -56.0941 -14.0672 -5.1844 -0.7280

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