GENERAL INFO

Title: 000239514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H6N2O3
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: -642.709162395 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3888 4.5121 2.3578 5.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.1630 -80.6924 -77.0099 -1.5384 12.4136 -1.8721

JOB |

Energies

Energy Value Units
SCF Done: -642.709136683 Eh
Zero-point correction 0.129540 Eh
Thermal correction to Energy 0.140928 Eh
Thermal correction to Enthalpy 0.141872 Eh
Thermal correction to Gibbs Free Energy 0.091190 Eh
Sum of electronic and zero-point Energies -642.579597 Eh
Sum of electronic and thermal Energies -642.568209 Eh
Sum of electronic and thermal Enthalpies -642.567265 Eh
Sum of electronic and thermal Free Energies -642.617947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0809 -4.7979 -2.0674 5.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6702 -80.4832 -78.3103 1.1770 -11.8536 -1.9674

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