GENERAL INFO

Title: 000021276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14429
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: -673.739330981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3932 7.0004 -0.2766 7.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7424 -66.4942 -64.8173 -4.9927 0.3161 -0.0516

JOB |

Energies

Energy Value Units
SCF Done: -673.739338457 Eh
Zero-point correction 0.099144 Eh
Thermal correction to Energy 0.109680 Eh
Thermal correction to Enthalpy 0.110624 Eh
Thermal correction to Gibbs Free Energy 0.061531 Eh
Sum of electronic and zero-point Energies -673.640195 Eh
Sum of electronic and thermal Energies -673.629658 Eh
Sum of electronic and thermal Enthalpies -673.628714 Eh
Sum of electronic and thermal Free Energies -673.677807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4964 6.9697 0.0051 7.4033

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.7769 -67.0385 -64.8238 5.0243 -0.0017 0.0174

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