GENERAL INFO

Title: 000067956
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40807
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -564.605693493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9716 -2.2580 -0.0017 2.9976

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2853 -57.7627 -57.4568 4.1938 0.0041 -0.0034

JOB |

Energies

Energy Value Units
SCF Done: -564.605694808 Eh
Zero-point correction 0.092253 Eh
Thermal correction to Energy 0.100846 Eh
Thermal correction to Enthalpy 0.101790 Eh
Thermal correction to Gibbs Free Energy 0.059009 Eh
Sum of electronic and zero-point Energies -564.513442 Eh
Sum of electronic and thermal Energies -564.504849 Eh
Sum of electronic and thermal Enthalpies -564.503905 Eh
Sum of electronic and thermal Free Energies -564.546686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9943 2.2380 0.0017 2.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.3697 -57.9275 -57.4568 -4.1181 -0.0041 -0.0034

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