GENERAL INFO

Title: 000220972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O3
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: -643.857964684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7839 -0.3959 1.0942 2.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1666 -89.9612 -72.8898 -7.0939 5.2460 8.3074

JOB |

Energies

Energy Value Units
SCF Done: -643.858009461 Eh
Zero-point correction 0.151339 Eh
Thermal correction to Energy 0.163287 Eh
Thermal correction to Enthalpy 0.164231 Eh
Thermal correction to Gibbs Free Energy 0.110540 Eh
Sum of electronic and zero-point Energies -643.706671 Eh
Sum of electronic and thermal Energies -643.694723 Eh
Sum of electronic and thermal Enthalpies -643.693778 Eh
Sum of electronic and thermal Free Energies -643.747469 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9637 0.4088 0.7161 2.1298

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6272 -86.9260 -70.0590 -13.1895 0.1918 3.7780

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