GENERAL INFO

Title: 000258599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160906
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N6O6
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: -1279.48304207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4051 0.6179 0.9457 7.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.1910 -160.1884 -141.5875 18.2762 1.2502 3.7211

JOB |

Energies

Energy Value Units
SCF Done: -1279.48304228 Eh
Zero-point correction 0.236444 Eh
Thermal correction to Energy 0.258016 Eh
Thermal correction to Enthalpy 0.258960 Eh
Thermal correction to Gibbs Free Energy 0.183220 Eh
Sum of electronic and zero-point Energies -1279.246598 Eh
Sum of electronic and thermal Energies -1279.225026 Eh
Sum of electronic and thermal Enthalpies -1279.224082 Eh
Sum of electronic and thermal Free Energies -1279.299822 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4068 -0.6019 0.9426 7.4908

Quadrupole moment

XX YY ZZ XY XZ YZ
-227.4761 -160.2147 -141.5275 18.3996 -1.4100 -3.5954

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