GENERAL INFO

Title: 000233229
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9N3O3
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: -661.272043679 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3908 2.0996 -0.0008 3.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.5237 -92.9661 -76.0866 -19.7360 0.0023 0.0037

JOB |

Energies

Energy Value Units
SCF Done: -661.272040728 Eh
Zero-point correction 0.162872 Eh
Thermal correction to Energy 0.177004 Eh
Thermal correction to Enthalpy 0.177948 Eh
Thermal correction to Gibbs Free Energy 0.120316 Eh
Sum of electronic and zero-point Energies -661.109168 Eh
Sum of electronic and thermal Energies -661.095037 Eh
Sum of electronic and thermal Enthalpies -661.094093 Eh
Sum of electronic and thermal Free Energies -661.151725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4426 2.0392 0.0008 3.1820

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3774 -93.8329 -76.0867 18.5822 0.0024 0.0011

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