GENERAL INFO

Title: 000292772
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H3N3O2
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: -506.271440174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9035 -3.9484 0.0000 5.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.8602 -60.4341 -56.5754 5.6257 -0.0001 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -506.271441022 Eh
Zero-point correction 0.080876 Eh
Thermal correction to Energy 0.088072 Eh
Thermal correction to Enthalpy 0.089016 Eh
Thermal correction to Gibbs Free Energy 0.049100 Eh
Sum of electronic and zero-point Energies -506.190565 Eh
Sum of electronic and thermal Energies -506.183369 Eh
Sum of electronic and thermal Enthalpies -506.182425 Eh
Sum of electronic and thermal Free Energies -506.222341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9143 3.9378 0.0000 5.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.3963 -60.7321 -56.5754 -5.7009 0.0002 0.0009

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