GENERAL INFO

Title: 000085523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54197
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 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: -657.857421095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3151 5.0372 -0.0003 6.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3578 -64.5895 -66.3454 -3.7321 -0.0012 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -657.857421002 Eh
Zero-point correction 0.113110 Eh
Thermal correction to Energy 0.122642 Eh
Thermal correction to Enthalpy 0.123586 Eh
Thermal correction to Gibbs Free Energy 0.077866 Eh
Sum of electronic and zero-point Energies -657.744311 Eh
Sum of electronic and thermal Energies -657.734779 Eh
Sum of electronic and thermal Enthalpies -657.733835 Eh
Sum of electronic and thermal Free Energies -657.779555 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2103 5.1046 0.0003 6.0302

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0330 -65.1836 -66.3455 4.3114 -0.0011 0.0021

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