GENERAL INFO

Title: 000012576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 6 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: -604.722031960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0996 6.3463 -0.0254 8.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7145 -70.0339 -70.1678 -4.6851 0.1165 0.0357

JOB |

Energies

Energy Value Units
SCF Done: -604.722031422 Eh
Zero-point correction 0.126362 Eh
Thermal correction to Energy 0.135755 Eh
Thermal correction to Enthalpy 0.136699 Eh
Thermal correction to Gibbs Free Energy 0.091058 Eh
Sum of electronic and zero-point Energies -604.595670 Eh
Sum of electronic and thermal Energies -604.586277 Eh
Sum of electronic and thermal Enthalpies -604.585332 Eh
Sum of electronic and thermal Free Energies -604.630974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1151 6.3338 -0.0271 8.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9654 -69.8552 -70.1678 -4.5889 0.1180 0.0328

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