GENERAL INFO

Title: 000090509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 N 2 O 3
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: -567.983314196 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7392 0.0000 0.2895 0.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3652 -74.4074 -61.7548 0.0026 -1.7463 -0.0115

JOB |

Energies

Energy Value Units
SCF Done: -567.983294929 Eh
Zero-point correction 0.143619 Eh
Thermal correction to Energy 0.154079 Eh
Thermal correction to Enthalpy 0.155023 Eh
Thermal correction to Gibbs Free Energy 0.106781 Eh
Sum of electronic and zero-point Energies -567.839676 Eh
Sum of electronic and thermal Energies -567.829216 Eh
Sum of electronic and thermal Enthalpies -567.828272 Eh
Sum of electronic and thermal Free Energies -567.876514 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7834 0.0000 0.1275 0.7937

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7245 -74.4075 -61.4767 0.0002 -0.3198 0.0038

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