GENERAL INFO

Title: 000069736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49692
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 N 5 O 2
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: -694.295288758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4044 8.9311 1.8793 10.1339

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9106 -92.0649 -82.0149 -3.3970 0.5897 -3.4980

JOB |

Energies

Energy Value Units
SCF Done: -694.295332915 Eh
Zero-point correction 0.149306 Eh
Thermal correction to Energy 0.161093 Eh
Thermal correction to Enthalpy 0.162037 Eh
Thermal correction to Gibbs Free Energy 0.110992 Eh
Sum of electronic and zero-point Energies -694.146027 Eh
Sum of electronic and thermal Energies -694.134240 Eh
Sum of electronic and thermal Enthalpies -694.133296 Eh
Sum of electronic and thermal Free Energies -694.184341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0804 -8.7682 -0.0132 10.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.1695 -92.7432 -81.0769 1.4685 0.0457 -0.0038

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