GENERAL INFO

Title: 000013537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10 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: -903.716965713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0143 -0.0126 -0.0042 0.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5930 -93.6883 -88.8754 12.0263 9.8480 4.3151

JOB |

Energies

Energy Value Units
SCF Done: -903.717022365 Eh
Zero-point correction 0.183125 Eh
Thermal correction to Energy 0.199883 Eh
Thermal correction to Enthalpy 0.200827 Eh
Thermal correction to Gibbs Free Energy 0.137062 Eh
Sum of electronic and zero-point Energies -903.533897 Eh
Sum of electronic and thermal Energies -903.517140 Eh
Sum of electronic and thermal Enthalpies -903.516196 Eh
Sum of electronic and thermal Free Energies -903.579960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0148 0.0119 -0.0044 0.0195

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5219 -94.8530 -88.7819 13.4465 -10.4135 -3.7660

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