GENERAL INFO

Title: 000162437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101360
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: -492.812164037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4525 -1.2110 -0.1155 3.6605

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1107 -74.0835 -56.7032 -5.6792 -0.5667 -0.8016

JOB |

Energies

Energy Value Units
SCF Done: -492.812131822 Eh
Zero-point correction 0.142103 Eh
Thermal correction to Energy 0.150278 Eh
Thermal correction to Enthalpy 0.151222 Eh
Thermal correction to Gibbs Free Energy 0.108814 Eh
Sum of electronic and zero-point Energies -492.670029 Eh
Sum of electronic and thermal Energies -492.661854 Eh
Sum of electronic and thermal Enthalpies -492.660910 Eh
Sum of electronic and thermal Free Energies -492.703318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2938 -1.5966 0.0393 3.6606

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9273 -72.6327 -56.6676 7.7848 -0.2705 -0.1744

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