GENERAL INFO

Title: 000056637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 9 N 3 O 7
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: -923.540358754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0647 3.7253 -1.9251 4.1938

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7993 -114.4640 -90.4694 0.0908 0.1351 -7.9917

JOB |

Energies

Energy Value Units
SCF Done: -923.540436397 Eh
Zero-point correction 0.174970 Eh
Thermal correction to Energy 0.190152 Eh
Thermal correction to Enthalpy 0.191096 Eh
Thermal correction to Gibbs Free Energy 0.130218 Eh
Sum of electronic and zero-point Energies -923.365467 Eh
Sum of electronic and thermal Energies -923.350285 Eh
Sum of electronic and thermal Enthalpies -923.349340 Eh
Sum of electronic and thermal Free Energies -923.410219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0140 3.8107 1.7506 4.1936

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7963 -113.7155 -91.1957 -0.0302 0.0392 9.1298

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