GENERAL INFO

Title: 000026524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16907
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 H 4 N 4 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: -559.574574724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0032 3.4923 3.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5830 -50.9175 -52.5381 5.3260 -0.0040 -0.0067

JOB |

Energies

Energy Value Units
SCF Done: -559.574585725 Eh
Zero-point correction 0.083151 Eh
Thermal correction to Energy 0.091925 Eh
Thermal correction to Enthalpy 0.092869 Eh
Thermal correction to Gibbs Free Energy 0.047676 Eh
Sum of electronic and zero-point Energies -559.491435 Eh
Sum of electronic and thermal Energies -559.482661 Eh
Sum of electronic and thermal Enthalpies -559.481716 Eh
Sum of electronic and thermal Free Energies -559.526910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0011 -0.0098 3.4922 3.4923

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.9841 -50.5162 -50.0466 4.4626 0.0096 -0.0001

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