GENERAL INFO

Title: 000262168
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N3O4
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: -964.564183888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2255 -1.8003 -0.0071 2.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.2477 -109.1784 -110.0960 -4.7054 -0.0278 0.0330

JOB |

Energies

Energy Value Units
SCF Done: -964.564181959 Eh
Zero-point correction 0.201132 Eh
Thermal correction to Energy 0.217017 Eh
Thermal correction to Enthalpy 0.217961 Eh
Thermal correction to Gibbs Free Energy 0.155114 Eh
Sum of electronic and zero-point Energies -964.363050 Eh
Sum of electronic and thermal Energies -964.347165 Eh
Sum of electronic and thermal Enthalpies -964.346221 Eh
Sum of electronic and thermal Free Energies -964.409068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2359 1.7861 -0.0733 2.8626

Quadrupole moment

XX YY ZZ XY XZ YZ
-208.1476 -109.1479 -110.0972 5.3407 -0.2044 -0.0101

Report data Creative Commons License
This HTML file Creative Commons License