GENERAL INFO

Title: 000141728
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 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: -673.729197598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7143 2.5386 -0.0085 3.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4661 -67.0203 -64.9355 -7.7397 -0.0175 0.0090

JOB |

Energies

Energy Value Units
SCF Done: -673.729186315 Eh
Zero-point correction 0.099054 Eh
Thermal correction to Energy 0.109667 Eh
Thermal correction to Enthalpy 0.110612 Eh
Thermal correction to Gibbs Free Energy 0.061389 Eh
Sum of electronic and zero-point Energies -673.630132 Eh
Sum of electronic and thermal Energies -673.619519 Eh
Sum of electronic and thermal Enthalpies -673.618575 Eh
Sum of electronic and thermal Free Energies -673.667798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8028 2.4406 -0.0076 3.7165

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0297 -67.5914 -64.9356 -8.6024 -0.0183 0.0083

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