GENERAL INFO

Title: 000151031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99532
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: -604.968160323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1467 0.7778 2.0731 4.7009

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4778 -57.1409 -69.1021 -5.6839 -5.1667 -4.1587

JOB |

Energies

Energy Value Units
SCF Done: -604.968154524 Eh
Zero-point correction 0.141035 Eh
Thermal correction to Energy 0.152164 Eh
Thermal correction to Enthalpy 0.153108 Eh
Thermal correction to Gibbs Free Energy 0.103453 Eh
Sum of electronic and zero-point Energies -604.827120 Eh
Sum of electronic and thermal Energies -604.815990 Eh
Sum of electronic and thermal Enthalpies -604.815046 Eh
Sum of electronic and thermal Free Energies -604.864702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3479 -0.1885 -1.7776 4.7010

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3812 -55.6571 -69.2047 4.2365 6.6375 -0.9142

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