GENERAL INFO

Title: 000126202
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 7 N 3 O 2
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: -508.695655132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9426 -1.6380 0.1081 6.1652

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8590 -53.5878 -60.7717 -6.3590 0.4580 -0.4827

JOB |

Energies

Energy Value Units
SCF Done: -508.695650308 Eh
Zero-point correction 0.125355 Eh
Thermal correction to Energy 0.135031 Eh
Thermal correction to Enthalpy 0.135976 Eh
Thermal correction to Gibbs Free Energy 0.090866 Eh
Sum of electronic and zero-point Energies -508.570295 Eh
Sum of electronic and thermal Energies -508.560619 Eh
Sum of electronic and thermal Enthalpies -508.559675 Eh
Sum of electronic and thermal Free Energies -508.604784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8590 1.9191 0.0064 6.1653

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0187 -54.1131 -60.8040 6.2586 -0.0262 0.0247

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