GENERAL INFO

Title: 000254922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8N4O3
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: -753.408662798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7951 -0.2690 -2.0591 13.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3387 -80.3897 -84.9137 -1.2201 7.6649 -4.3701

JOB |

Energies

Energy Value Units
SCF Done: -753.408666638 Eh
Zero-point correction 0.165819 Eh
Thermal correction to Energy 0.178341 Eh
Thermal correction to Enthalpy 0.179285 Eh
Thermal correction to Gibbs Free Energy 0.125708 Eh
Sum of electronic and zero-point Energies -753.242848 Eh
Sum of electronic and thermal Energies -753.230326 Eh
Sum of electronic and thermal Enthalpies -753.229382 Eh
Sum of electronic and thermal Free Energies -753.282958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.7348 0.1893 -2.4361 13.9505

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6049 -79.8778 -85.5352 0.3879 7.5400 -4.3373

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