GENERAL INFO

Title: 000138044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 10 N 2 O 4
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: -606.028019182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3880 -1.5011 -1.6027 4.9067

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6846 -72.5910 -67.7188 2.1415 -0.0699 1.6476

JOB |

Energies

Energy Value Units
SCF Done: -606.028020051 Eh
Zero-point correction 0.160328 Eh
Thermal correction to Energy 0.171850 Eh
Thermal correction to Enthalpy 0.172794 Eh
Thermal correction to Gibbs Free Energy 0.121115 Eh
Sum of electronic and zero-point Energies -605.867692 Eh
Sum of electronic and thermal Energies -605.856170 Eh
Sum of electronic and thermal Enthalpies -605.855226 Eh
Sum of electronic and thermal Free Energies -605.906905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3789 -1.5134 -1.6158 4.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5154 -72.6330 -67.6959 1.9615 -0.2184 1.5741

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