GENERAL INFO

Title: 000152733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98568
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 N 2 O 3
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: -529.859606195 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5795 -2.3881 -1.2701 3.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.0710 -49.8446 -61.6743 -1.8313 11.7917 2.3679

JOB |

Energies

Energy Value Units
SCF Done: -529.859622537 Eh
Zero-point correction 0.135221 Eh
Thermal correction to Energy 0.145971 Eh
Thermal correction to Enthalpy 0.146915 Eh
Thermal correction to Gibbs Free Energy 0.097326 Eh
Sum of electronic and zero-point Energies -529.724401 Eh
Sum of electronic and thermal Energies -529.713652 Eh
Sum of electronic and thermal Enthalpies -529.712708 Eh
Sum of electronic and thermal Free Energies -529.762296 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3485 -2.5076 -1.4720 3.7376

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5436 -51.3754 -60.5868 -3.1511 11.8253 4.1396

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