GENERAL INFO

Title: 000239366
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N6O7
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: -1354.66669362 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9725 2.3743 0.3205 2.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.8632 -141.1914 -148.5425 14.7924 0.5836 0.9302

JOB |

Energies

Energy Value Units
SCF Done: -1354.66668990 Eh
Zero-point correction 0.240349 Eh
Thermal correction to Energy 0.263035 Eh
Thermal correction to Enthalpy 0.263979 Eh
Thermal correction to Gibbs Free Energy 0.183979 Eh
Sum of electronic and zero-point Energies -1354.426341 Eh
Sum of electronic and thermal Energies -1354.403655 Eh
Sum of electronic and thermal Enthalpies -1354.402711 Eh
Sum of electronic and thermal Free Energies -1354.482711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9787 2.3932 0.0203 2.5857

Quadrupole moment

XX YY ZZ XY XZ YZ
-254.7140 -141.1439 -148.6439 15.1625 -0.0809 -0.0889

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