GENERAL INFO

Title: 000000648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2431
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 6 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: -603.870848047 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1127 -0.2130 2.8779 5.0242

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8281 -77.4188 -60.0426 2.3143 -0.3563 3.1758

JOB |

Energies

Energy Value Units
SCF Done: -603.870860170 Eh
Zero-point correction 0.121006 Eh
Thermal correction to Energy 0.130734 Eh
Thermal correction to Enthalpy 0.131678 Eh
Thermal correction to Gibbs Free Energy 0.084762 Eh
Sum of electronic and zero-point Energies -603.749854 Eh
Sum of electronic and thermal Energies -603.740127 Eh
Sum of electronic and thermal Enthalpies -603.739182 Eh
Sum of electronic and thermal Free Energies -603.786098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0634 -0.0679 2.9540 5.0241

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7542 -77.0416 -60.0187 3.5950 0.7628 -2.8320

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