GENERAL INFO

Title: 000080492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 N 3 O 4
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: -812.401600607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1913 2.8920 0.0602 5.0925

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4392 -70.9607 -94.1869 -0.7300 -1.9421 2.0830

JOB |

Energies

Energy Value Units
SCF Done: -812.401612502 Eh
Zero-point correction 0.177418 Eh
Thermal correction to Energy 0.193022 Eh
Thermal correction to Enthalpy 0.193967 Eh
Thermal correction to Gibbs Free Energy 0.134264 Eh
Sum of electronic and zero-point Energies -812.224194 Eh
Sum of electronic and thermal Energies -812.208590 Eh
Sum of electronic and thermal Enthalpies -812.207646 Eh
Sum of electronic and thermal Free Energies -812.267348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5867 4.3650 0.4341 5.0924

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5356 -81.2059 -94.2864 22.3020 0.5416 -1.4657

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