GENERAL INFO

Title: 000191913
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 5 N 3 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: -582.634919257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1011 3.5140 0.0061 5.4006

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0594 -62.6517 -60.3068 15.1487 -0.0674 0.0523

JOB |

Energies

Energy Value Units
SCF Done: -582.634906821 Eh
Zero-point correction 0.109531 Eh
Thermal correction to Energy 0.117579 Eh
Thermal correction to Enthalpy 0.118523 Eh
Thermal correction to Gibbs Free Energy 0.075778 Eh
Sum of electronic and zero-point Energies -582.525376 Eh
Sum of electronic and thermal Energies -582.517328 Eh
Sum of electronic and thermal Enthalpies -582.516384 Eh
Sum of electronic and thermal Free Energies -582.559129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3762 -3.1653 -0.0008 5.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4306 -65.6232 -60.3063 15.7865 -0.0023 -0.0008

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