GENERAL INFO

Title: 000078346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53172
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -452.316817302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6267 -1.3808 -0.0001 2.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2530 -57.0485 -51.2447 6.2776 0.0002 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -452.316819357 Eh
Zero-point correction 0.088189 Eh
Thermal correction to Energy 0.095418 Eh
Thermal correction to Enthalpy 0.096362 Eh
Thermal correction to Gibbs Free Energy 0.055847 Eh
Sum of electronic and zero-point Energies -452.228630 Eh
Sum of electronic and thermal Energies -452.221401 Eh
Sum of electronic and thermal Enthalpies -452.220457 Eh
Sum of electronic and thermal Free Energies -452.260973 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6588 -1.3420 -0.0001 2.1337

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.2525 -57.3929 -51.2447 5.9128 0.0000 0.0000

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