GENERAL INFO

Title: 000027595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 9 N 3 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: -926.532979287 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5868 -8.2833 -0.2313 9.4713

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9796 -107.6106 -108.8211 7.6165 -4.8741 2.9451

JOB |

Energies

Energy Value Units
SCF Done: -926.533004547 Eh
Zero-point correction 0.197604 Eh
Thermal correction to Energy 0.213201 Eh
Thermal correction to Enthalpy 0.214145 Eh
Thermal correction to Gibbs Free Energy 0.152439 Eh
Sum of electronic and zero-point Energies -926.335400 Eh
Sum of electronic and thermal Energies -926.319804 Eh
Sum of electronic and thermal Enthalpies -926.318859 Eh
Sum of electronic and thermal Free Energies -926.380566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4924 -8.3300 0.3636 9.4712

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.7964 -106.2775 -109.4908 6.9713 -6.0748 3.0148

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