GENERAL INFO

Title: 000268429
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12N4O3
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: -831.867603671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7861 -0.1806 -0.5890 5.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9481 -105.0406 -91.9545 2.8045 -7.5391 -2.2118

JOB |

Energies

Energy Value Units
SCF Done: -831.867674523 Eh
Zero-point correction 0.222486 Eh
Thermal correction to Energy 0.236198 Eh
Thermal correction to Enthalpy 0.237142 Eh
Thermal correction to Gibbs Free Energy 0.181733 Eh
Sum of electronic and zero-point Energies -831.645188 Eh
Sum of electronic and thermal Energies -831.631477 Eh
Sum of electronic and thermal Enthalpies -831.630533 Eh
Sum of electronic and thermal Free Energies -831.685941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8096 0.0071 0.3250 5.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2277 -105.3589 -91.2065 -2.7872 7.6776 -1.5365

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