GENERAL INFO

Title: 000299201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188254
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: -454.736397327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8558 -0.6451 -2.0423 4.4107

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9855 -55.1544 -50.5229 8.4409 4.0721 3.2338

JOB |

Energies

Energy Value Units
SCF Done: -454.736393684 Eh
Zero-point correction 0.134013 Eh
Thermal correction to Energy 0.142750 Eh
Thermal correction to Enthalpy 0.143694 Eh
Thermal correction to Gibbs Free Energy 0.100348 Eh
Sum of electronic and zero-point Energies -454.602381 Eh
Sum of electronic and thermal Energies -454.593643 Eh
Sum of electronic and thermal Enthalpies -454.592699 Eh
Sum of electronic and thermal Free Energies -454.636046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1740 -1.4248 -0.0037 4.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5583 -51.5643 -53.6409 10.9840 0.1319 -0.0131

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