GENERAL INFO

Title: 000263466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162428
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H15N3O4
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: -816.147317817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2005 0.3858 0.2225 6.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7379 -93.6887 -104.0175 4.8903 8.0617 2.9004

JOB |

Energies

Energy Value Units
SCF Done: -816.147343320 Eh
Zero-point correction 0.250283 Eh
Thermal correction to Energy 0.266341 Eh
Thermal correction to Enthalpy 0.267286 Eh
Thermal correction to Gibbs Free Energy 0.203721 Eh
Sum of electronic and zero-point Energies -815.897060 Eh
Sum of electronic and thermal Energies -815.881002 Eh
Sum of electronic and thermal Enthalpies -815.880058 Eh
Sum of electronic and thermal Free Energies -815.943623 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1719 0.5638 -0.4841 6.2165

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1761 -94.8124 -101.9580 -3.8616 9.1834 -5.1333

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