GENERAL INFO

Title: 000260922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158786
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N2O4
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: -719.176002616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1456 -1.3949 0.4707 3.4730

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2176 -69.8776 -84.1732 -0.7941 0.9164 -1.0642

JOB |

Energies

Energy Value Units
SCF Done: -719.175998523 Eh
Zero-point correction 0.158049 Eh
Thermal correction to Energy 0.171013 Eh
Thermal correction to Enthalpy 0.171957 Eh
Thermal correction to Gibbs Free Energy 0.117714 Eh
Sum of electronic and zero-point Energies -719.017950 Eh
Sum of electronic and thermal Energies -719.004985 Eh
Sum of electronic and thermal Enthalpies -719.004041 Eh
Sum of electronic and thermal Free Energies -719.058285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1536 -1.4265 0.2868 3.4731

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5989 -70.1411 -84.1570 -1.0691 0.8336 -0.4701

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