GENERAL INFO

Title: 000032640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19449
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -3362.92441666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5337 -0.2026 -0.0273 6.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6091 -162.0950 -150.1740 -8.2787 -0.1171 -0.0478

JOB |

Energies

Energy Value Units
SCF Done: -3362.92439409 Eh
Zero-point correction 0.164241 Eh
Thermal correction to Energy 0.184712 Eh
Thermal correction to Enthalpy 0.185656 Eh
Thermal correction to Gibbs Free Energy 0.109949 Eh
Sum of electronic and zero-point Energies -3362.760153 Eh
Sum of electronic and thermal Energies -3362.739682 Eh
Sum of electronic and thermal Enthalpies -3362.738738 Eh
Sum of electronic and thermal Free Energies -3362.814445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5223 -0.4242 -0.0273 6.5361

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1359 -163.3238 -150.1727 -4.6766 0.1265 0.0637

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