GENERAL INFO

Title: 000243017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H8N2O2
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: -454.590179531 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4680 2.7085 1.6042 6.3094

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4449 -51.2721 -52.2238 -9.7791 4.4549 -1.8037

JOB |

Energies

Energy Value Units
SCF Done: -454.590159493 Eh
Zero-point correction 0.131585 Eh
Thermal correction to Energy 0.140538 Eh
Thermal correction to Enthalpy 0.141482 Eh
Thermal correction to Gibbs Free Energy 0.097710 Eh
Sum of electronic and zero-point Energies -454.458574 Eh
Sum of electronic and thermal Energies -454.449622 Eh
Sum of electronic and thermal Enthalpies -454.448678 Eh
Sum of electronic and thermal Free Energies -454.492450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3128 3.0549 1.4996 6.3093

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8794 -52.3315 -52.2493 -10.0049 4.6814 -1.3806

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