GENERAL INFO

Title: 000032638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19468
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 6 N 4 O 1
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: -3400.97319780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7870 0.0257 -0.5497 4.8186

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2296 -161.2290 -153.8713 -0.0256 0.5232 -0.5675

JOB |

Energies

Energy Value Units
SCF Done: -3400.97320756 Eh
Zero-point correction 0.172387 Eh
Thermal correction to Energy 0.192628 Eh
Thermal correction to Enthalpy 0.193572 Eh
Thermal correction to Gibbs Free Energy 0.119451 Eh
Sum of electronic and zero-point Energies -3400.800820 Eh
Sum of electronic and thermal Energies -3400.780580 Eh
Sum of electronic and thermal Enthalpies -3400.779635 Eh
Sum of electronic and thermal Free Energies -3400.853756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7975 -0.0298 -0.4522 4.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9009 -161.2719 -153.7977 0.0267 1.3291 -0.0535

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