GENERAL INFO

Title: 000023746
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 N 6 O 18
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: -1911.92499523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3431 0.9985 1.9615 2.5785

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8123 -176.3767 -188.7137 2.9893 -1.6829 -8.9152

JOB |

Energies

Energy Value Units
SCF Done: -1911.92496997 Eh
Zero-point correction 0.191990 Eh
Thermal correction to Energy 0.221310 Eh
Thermal correction to Enthalpy 0.222254 Eh
Thermal correction to Gibbs Free Energy 0.125993 Eh
Sum of electronic and zero-point Energies -1911.732980 Eh
Sum of electronic and thermal Energies -1911.703660 Eh
Sum of electronic and thermal Enthalpies -1911.702716 Eh
Sum of electronic and thermal Free Energies -1911.798977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9267 0.9645 -1.4159 2.5782

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.4990 -182.5507 -179.8360 -3.4707 2.1889 10.7276

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