GENERAL INFO

Title: 000124723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90614
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: -454.727008369 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7744 -0.0042 1.2080 3.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5862 -66.9925 -52.9542 0.0190 -1.1920 -0.0020

JOB |

Energies

Energy Value Units
SCF Done: -454.727011223 Eh
Zero-point correction 0.133537 Eh
Thermal correction to Energy 0.141936 Eh
Thermal correction to Enthalpy 0.142880 Eh
Thermal correction to Gibbs Free Energy 0.100382 Eh
Sum of electronic and zero-point Energies -454.593474 Eh
Sum of electronic and thermal Energies -454.585075 Eh
Sum of electronic and thermal Enthalpies -454.584131 Eh
Sum of electronic and thermal Free Energies -454.626629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7906 -0.0002 1.1562 3.9630

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0997 -66.9924 -53.0451 0.0009 -0.9657 0.0009

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