GENERAL INFO

Title: 000096215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64478
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -453.531112003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3765 -1.0212 -0.8755 4.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6462 -52.9928 -49.5543 1.3977 4.2285 0.1047

JOB |

Energies

Energy Value Units
SCF Done: -453.531085522 Eh
Zero-point correction 0.111331 Eh
Thermal correction to Energy 0.119220 Eh
Thermal correction to Enthalpy 0.120164 Eh
Thermal correction to Gibbs Free Energy 0.077482 Eh
Sum of electronic and zero-point Energies -453.419754 Eh
Sum of electronic and thermal Energies -453.411865 Eh
Sum of electronic and thermal Enthalpies -453.410921 Eh
Sum of electronic and thermal Free Energies -453.453604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5199 0.4281 0.5918 4.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4882 -48.6076 -53.0679 3.8440 1.3334 -0.3218

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