GENERAL INFO

Title: 000230014
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141162
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H11N3O2
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: -663.356249701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1414 2.1439 5.9913 7.5923

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8870 -82.9523 -85.3637 -5.7827 -16.3664 -3.3967

JOB |

Energies

Energy Value Units
SCF Done: -663.356246114 Eh
Zero-point correction 0.191957 Eh
Thermal correction to Energy 0.205057 Eh
Thermal correction to Enthalpy 0.206001 Eh
Thermal correction to Gibbs Free Energy 0.150493 Eh
Sum of electronic and zero-point Energies -663.164290 Eh
Sum of electronic and thermal Energies -663.151189 Eh
Sum of electronic and thermal Enthalpies -663.150245 Eh
Sum of electronic and thermal Free Energies -663.205753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3126 -5.9876 1.7863 7.5922

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8636 -84.7584 -83.0976 15.8687 -3.1547 4.0520

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