GENERAL INFO

Title: 000026872
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18862
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 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: -825.192830945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 4.6754 0.0207 4.6755

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2608 -77.9987 -79.7689 0.0367 -8.5905 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -825.192820683 Eh
Zero-point correction 0.125894 Eh
Thermal correction to Energy 0.140788 Eh
Thermal correction to Enthalpy 0.141732 Eh
Thermal correction to Gibbs Free Energy 0.080427 Eh
Sum of electronic and zero-point Energies -825.066927 Eh
Sum of electronic and thermal Energies -825.052033 Eh
Sum of electronic and thermal Enthalpies -825.051089 Eh
Sum of electronic and thermal Free Energies -825.112394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.0006 4.6757 4.6757

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4052 -81.6252 -78.3454 10.8476 -0.0028 -0.0017

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