GENERAL INFO

Title: 000191562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115093
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 N 4 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -788.251592710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.8860 -0.4579 1.2303 12.9527

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.5127 -75.1634 -84.7051 14.5016 6.2178 4.1984

JOB |

Energies

Energy Value Units
SCF Done: -788.251591619 Eh
Zero-point correction 0.126185 Eh
Thermal correction to Energy 0.139739 Eh
Thermal correction to Enthalpy 0.140683 Eh
Thermal correction to Gibbs Free Energy 0.083911 Eh
Sum of electronic and zero-point Energies -788.125406 Eh
Sum of electronic and thermal Energies -788.111853 Eh
Sum of electronic and thermal Enthalpies -788.110908 Eh
Sum of electronic and thermal Free Energies -788.167680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
13.1183 0.0352 1.6847 13.2261

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.3937 -77.0282 -84.4674 11.9763 -5.1564 -4.1333

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