GENERAL INFO

Title: 000027315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18589
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 N 4 O 6
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: -823.906272642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1672 -0.2954 -0.2105 0.3994

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8277 -84.1804 -85.1757 3.4485 2.6655 -0.1222

JOB |

Energies

Energy Value Units
SCF Done: -823.906250253 Eh
Zero-point correction 0.102337 Eh
Thermal correction to Energy 0.116497 Eh
Thermal correction to Enthalpy 0.117441 Eh
Thermal correction to Gibbs Free Energy 0.058215 Eh
Sum of electronic and zero-point Energies -823.803913 Eh
Sum of electronic and thermal Energies -823.789753 Eh
Sum of electronic and thermal Enthalpies -823.788809 Eh
Sum of electronic and thermal Free Energies -823.848036 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1702 -0.3572 -0.0556 0.3995

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5899 -84.6964 -84.8751 4.7552 -1.0627 -0.0930

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