GENERAL INFO

Title: 000027314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18583
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -491.747573143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9890 -5.8108 -0.0254 7.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6375 -52.7541 -56.5250 5.8432 0.1543 0.0755

JOB |

Energies

Energy Value Units
SCF Done: -491.747573183 Eh
Zero-point correction 0.130824 Eh
Thermal correction to Energy 0.139027 Eh
Thermal correction to Enthalpy 0.139971 Eh
Thermal correction to Gibbs Free Energy 0.096728 Eh
Sum of electronic and zero-point Energies -491.616749 Eh
Sum of electronic and thermal Energies -491.608546 Eh
Sum of electronic and thermal Enthalpies -491.607602 Eh
Sum of electronic and thermal Free Energies -491.650845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0908 -5.7219 0.0293 7.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.6066 -53.3815 -56.5249 -5.6049 0.0959 -0.0305

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