GENERAL INFO

Title: 000225213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134799
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H12N4O3
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: -793.902183207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1893 -1.4105 -0.1849 4.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3013 -102.6739 -90.4550 -5.1286 -2.9257 1.7614

JOB |

Energies

Energy Value Units
SCF Done: -793.902150965 Eh
Zero-point correction 0.215824 Eh
Thermal correction to Energy 0.231426 Eh
Thermal correction to Enthalpy 0.232371 Eh
Thermal correction to Gibbs Free Energy 0.172971 Eh
Sum of electronic and zero-point Energies -793.686327 Eh
Sum of electronic and thermal Energies -793.670724 Eh
Sum of electronic and thermal Enthalpies -793.669780 Eh
Sum of electronic and thermal Free Energies -793.729180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0326 1.5232 0.9963 4.4243

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1499 -101.2909 -90.0957 4.7657 5.1623 -2.1725

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