GENERAL INFO

Title: 000034196
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 2 Cl 1 N 3 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: -1304.12712610 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7909 -6.5386 0.0008 6.5863

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9075 -89.9522 -105.7253 0.7521 0.0004 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -1304.12711927 Eh
Zero-point correction 0.090242 Eh
Thermal correction to Energy 0.103091 Eh
Thermal correction to Enthalpy 0.104035 Eh
Thermal correction to Gibbs Free Energy 0.048885 Eh
Sum of electronic and zero-point Energies -1304.036878 Eh
Sum of electronic and thermal Energies -1304.024029 Eh
Sum of electronic and thermal Enthalpies -1304.023084 Eh
Sum of electronic and thermal Free Energies -1304.078234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9636 -6.2866 -0.0008 6.5861

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9194 -91.6010 -105.7248 -2.6497 0.0001 0.0029

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