GENERAL INFO

Title: 000287240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H6N2O4
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: -679.851925003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4013 -0.5416 0.0548 3.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7761 -72.3987 -72.5612 7.6672 0.1235 -0.1356

JOB |

Energies

Energy Value Units
SCF Done: -679.851923401 Eh
Zero-point correction 0.128287 Eh
Thermal correction to Energy 0.139909 Eh
Thermal correction to Enthalpy 0.140853 Eh
Thermal correction to Gibbs Free Energy 0.089395 Eh
Sum of electronic and zero-point Energies -679.723636 Eh
Sum of electronic and thermal Energies -679.712015 Eh
Sum of electronic and thermal Enthalpies -679.711070 Eh
Sum of electronic and thermal Free Energies -679.762528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3976 -0.5675 0.0019 3.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.1559 -72.3341 -72.5617 7.3600 -0.0004 0.0006

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