GENERAL INFO

Title: 000291921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4O6
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: -1170.07573098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7219 -0.4494 -0.6756 6.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.2272 -154.3841 -129.9189 -1.8290 -7.7656 6.5350

JOB |

Energies

Energy Value Units
SCF Done: -1170.07574327 Eh
Zero-point correction 0.224434 Eh
Thermal correction to Energy 0.243704 Eh
Thermal correction to Enthalpy 0.244648 Eh
Thermal correction to Gibbs Free Energy 0.174800 Eh
Sum of electronic and zero-point Energies -1169.851309 Eh
Sum of electronic and thermal Energies -1169.832039 Eh
Sum of electronic and thermal Enthalpies -1169.831095 Eh
Sum of electronic and thermal Free Energies -1169.900943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6385 1.0191 -0.8560 6.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7753 -154.4783 -130.1433 -0.0292 8.4014 5.9842

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