GENERAL INFO

Title: 000280306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176694
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N2O4
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: -795.247022083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1261 -4.6871 -1.2423 6.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0702 -96.1300 -91.5280 14.4044 0.6009 -0.9232

JOB |

Energies

Energy Value Units
SCF Done: -795.246992045 Eh
Zero-point correction 0.170619 Eh
Thermal correction to Energy 0.183837 Eh
Thermal correction to Enthalpy 0.184781 Eh
Thermal correction to Gibbs Free Energy 0.129070 Eh
Sum of electronic and zero-point Energies -795.076373 Eh
Sum of electronic and thermal Energies -795.063155 Eh
Sum of electronic and thermal Enthalpies -795.062211 Eh
Sum of electronic and thermal Free Energies -795.117922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6629 -5.2062 0.1270 6.3669

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0970 -97.4868 -91.5475 -12.3099 -0.9173 -0.9903

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