GENERAL INFO

Title: 000006491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3603
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: -454.770202510 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9781 -2.6045 0.0000 3.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6400 -49.8878 -51.8679 8.8032 0.0007 -0.0022

JOB |

Energies

Energy Value Units
SCF Done: -454.770201289 Eh
Zero-point correction 0.133269 Eh
Thermal correction to Energy 0.142145 Eh
Thermal correction to Enthalpy 0.143089 Eh
Thermal correction to Gibbs Free Energy 0.100001 Eh
Sum of electronic and zero-point Energies -454.636933 Eh
Sum of electronic and thermal Energies -454.628056 Eh
Sum of electronic and thermal Enthalpies -454.627112 Eh
Sum of electronic and thermal Free Energies -454.670200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1329 -2.4793 0.0006 3.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7524 -51.2026 -51.8679 9.5348 -0.0023 -0.0023

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