GENERAL INFO

Title: 000088193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56663
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 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: -492.821011109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6695 1.2648 -0.0023 4.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3611 -73.0813 -58.9005 1.3986 -0.0034 0.0129

JOB |

Energies

Energy Value Units
SCF Done: -492.821015599 Eh
Zero-point correction 0.139178 Eh
Thermal correction to Energy 0.148804 Eh
Thermal correction to Enthalpy 0.149748 Eh
Thermal correction to Gibbs Free Energy 0.104404 Eh
Sum of electronic and zero-point Energies -492.681838 Eh
Sum of electronic and thermal Energies -492.672212 Eh
Sum of electronic and thermal Enthalpies -492.671268 Eh
Sum of electronic and thermal Free Energies -492.716611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6937 -1.1716 0.0005 4.8377

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2994 -73.1751 -58.9005 -0.7703 0.0025 0.0043

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