GENERAL INFO

Title: 000264602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162662
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: -719.074795039 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7065 4.9059 -0.4441 8.3212

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.6887 -73.6386 -81.7248 -5.0348 0.3043 -0.6696

JOB |

Energies

Energy Value Units
SCF Done: -719.074797885 Eh
Zero-point correction 0.155816 Eh
Thermal correction to Energy 0.168396 Eh
Thermal correction to Enthalpy 0.169341 Eh
Thermal correction to Gibbs Free Energy 0.115858 Eh
Sum of electronic and zero-point Energies -718.918982 Eh
Sum of electronic and thermal Energies -718.906402 Eh
Sum of electronic and thermal Enthalpies -718.905457 Eh
Sum of electronic and thermal Free Energies -718.958940 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9388 4.5934 -0.0017 8.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2618 -74.0586 -81.7787 6.1077 0.0134 0.0009

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