GENERAL INFO

Title: 000142767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 8 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: -604.941829485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1165 5.0226 -1.2089 5.1673

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9982 -77.7229 -60.6871 -8.0726 -1.0731 0.0520

JOB |

Energies

Energy Value Units
SCF Done: -604.941804586 Eh
Zero-point correction 0.139852 Eh
Thermal correction to Energy 0.150596 Eh
Thermal correction to Enthalpy 0.151540 Eh
Thermal correction to Gibbs Free Energy 0.102714 Eh
Sum of electronic and zero-point Energies -604.801953 Eh
Sum of electronic and thermal Energies -604.791209 Eh
Sum of electronic and thermal Enthalpies -604.790264 Eh
Sum of electronic and thermal Free Energies -604.839091 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8618 3.9992 -1.5877 5.1676

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9780 -61.3102 -60.7500 -12.4678 0.9144 3.2874

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