GENERAL INFO

Title: 000138460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72101
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): PBEPBE Hirshfeld nosymm
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: -564.461083959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8108 0.0006 -0.0004 5.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6875 -73.1468 -52.3055 0.0019 0.0007 0.0046

JOB |

Energies

Energy Value Units
SCF Done: -564.461083955 Eh
Zero-point correction 0.088702 Eh
Thermal correction to Energy 0.096816 Eh
Thermal correction to Enthalpy 0.097760 Eh
Thermal correction to Gibbs Free Energy 0.054231 Eh
Sum of electronic and zero-point Energies -564.372382 Eh
Sum of electronic and thermal Energies -564.364268 Eh
Sum of electronic and thermal Enthalpies -564.363324 Eh
Sum of electronic and thermal Free Energies -564.406853 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8108 -0.0007 -0.0004 5.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5698 -73.1468 -52.3055 0.0021 -0.0006 -0.0046

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