GENERAL INFO

Title: 000247194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H5N3O2
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: -507.626113908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6817 1.3908 0.4065 1.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6396 -57.6635 -58.3403 -10.3973 -3.6339 0.6715

JOB |

Energies

Energy Value Units
SCF Done: -507.626120297 Eh
Zero-point correction 0.105221 Eh
Thermal correction to Energy 0.113691 Eh
Thermal correction to Enthalpy 0.114635 Eh
Thermal correction to Gibbs Free Energy 0.071210 Eh
Sum of electronic and zero-point Energies -507.520899 Eh
Sum of electronic and thermal Energies -507.512429 Eh
Sum of electronic and thermal Enthalpies -507.511485 Eh
Sum of electronic and thermal Free Energies -507.554911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7308 1.4248 0.0049 1.6013

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.4001 -56.0385 -58.6710 11.3217 -0.0072 -0.0410

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