GENERAL INFO

Title: 000221408
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132874
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N3O7
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: -1189.90782454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8359 -2.4896 7.4959 11.1260

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1472 -147.1249 -130.9497 -8.9484 11.3797 2.0785

JOB |

Energies

Energy Value Units
SCF Done: -1189.90782055 Eh
Zero-point correction 0.211298 Eh
Thermal correction to Energy 0.230832 Eh
Thermal correction to Enthalpy 0.231776 Eh
Thermal correction to Gibbs Free Energy 0.159673 Eh
Sum of electronic and zero-point Energies -1189.696523 Eh
Sum of electronic and thermal Energies -1189.676989 Eh
Sum of electronic and thermal Enthalpies -1189.676045 Eh
Sum of electronic and thermal Free Energies -1189.748147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.0592 -4.3911 -4.7363 11.1258

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7058 -147.8958 -134.1474 12.8848 8.6802 1.5086

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