GENERAL INFO

Title: 000083298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 N 2 O 4
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: -679.864773934 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.1046 1.4013 1.1600 8.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.5939 -74.3910 -79.4363 5.5368 4.6569 6.0276

JOB |

Energies

Energy Value Units
SCF Done: -679.864786341 Eh
Zero-point correction 0.129820 Eh
Thermal correction to Energy 0.141306 Eh
Thermal correction to Enthalpy 0.142250 Eh
Thermal correction to Gibbs Free Energy 0.091800 Eh
Sum of electronic and zero-point Energies -679.734967 Eh
Sum of electronic and thermal Energies -679.723480 Eh
Sum of electronic and thermal Enthalpies -679.722536 Eh
Sum of electronic and thermal Free Energies -679.772987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0690 -1.3152 1.4679 8.3062

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.3319 -74.8989 -79.3695 6.0969 -4.2635 -5.9250

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