GENERAL INFO

Title: 000264149
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10N4O3
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: -830.713041535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6408 -1.7311 -0.7386 1.9881

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2815 -103.5082 -99.3012 -10.7851 -3.2969 -0.4531

JOB |

Energies

Energy Value Units
SCF Done: -830.713035679 Eh
Zero-point correction 0.197869 Eh
Thermal correction to Energy 0.212943 Eh
Thermal correction to Enthalpy 0.213887 Eh
Thermal correction to Gibbs Free Energy 0.153323 Eh
Sum of electronic and zero-point Energies -830.515166 Eh
Sum of electronic and thermal Energies -830.500093 Eh
Sum of electronic and thermal Enthalpies -830.499148 Eh
Sum of electronic and thermal Free Energies -830.559713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7408 1.8326 -0.2134 1.9882

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.9308 -102.2249 -99.3719 -12.7746 0.1559 -0.9142

Report data Creative Commons License
This HTML file Creative Commons License