GENERAL INFO

Title: 000088613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 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: -454.727843277 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4180 -7.6375 -0.0011 7.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9457 -52.8597 -55.3935 -9.3296 -0.0047 0.0008

JOB |

Energies

Energy Value Units
SCF Done: -454.727836849 Eh
Zero-point correction 0.131253 Eh
Thermal correction to Energy 0.140356 Eh
Thermal correction to Enthalpy 0.141300 Eh
Thermal correction to Gibbs Free Energy 0.096951 Eh
Sum of electronic and zero-point Energies -454.596584 Eh
Sum of electronic and thermal Energies -454.587481 Eh
Sum of electronic and thermal Enthalpies -454.586537 Eh
Sum of electronic and thermal Free Energies -454.630886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2685 7.6638 -0.0011 7.7680

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.5337 -54.3323 -55.3935 -9.0862 0.0044 -0.0024

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