GENERAL INFO

Title: 000003484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1899
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: -606.173706865 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8409 -1.8387 -0.1015 3.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2669 -57.9663 -66.0416 4.3677 -7.1136 4.5037

JOB |

Energies

Energy Value Units
SCF Done: -606.173708533 Eh
Zero-point correction 0.161866 Eh
Thermal correction to Energy 0.174524 Eh
Thermal correction to Enthalpy 0.175468 Eh
Thermal correction to Gibbs Free Energy 0.121130 Eh
Sum of electronic and zero-point Energies -606.011843 Eh
Sum of electronic and thermal Energies -605.999185 Eh
Sum of electronic and thermal Enthalpies -605.998241 Eh
Sum of electronic and thermal Free Energies -606.052579 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7724 1.8978 0.4157 3.3854

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7816 -60.3438 -64.4334 -6.2101 5.7989 5.3728

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