GENERAL INFO

Title: 000040558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 N 6 O 4
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: -864.038171393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5817 -2.2563 4.6185 5.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1460 -108.2344 -98.4559 -6.7312 -0.2906 5.7018

JOB |

Energies

Energy Value Units
SCF Done: -864.038158598 Eh
Zero-point correction 0.207529 Eh
Thermal correction to Energy 0.225053 Eh
Thermal correction to Enthalpy 0.225997 Eh
Thermal correction to Gibbs Free Energy 0.158513 Eh
Sum of electronic and zero-point Energies -863.830630 Eh
Sum of electronic and thermal Energies -863.813105 Eh
Sum of electronic and thermal Enthalpies -863.812161 Eh
Sum of electronic and thermal Free Energies -863.879645 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4024 -4.8106 1.2854 5.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6326 -101.9922 -97.6136 1.9551 -9.7359 8.0862

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