GENERAL INFO

Title: 000032423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19635
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 9 Cl 6 N 3 O 1 S 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: -3897.07085651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0016 0.3670 1.3960 6.1727

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.1347 -196.4995 -177.8626 3.7348 -10.1816 -1.9734

JOB |

Energies

Energy Value Units
SCF Done: -3897.07080437 Eh
Zero-point correction 0.198298 Eh
Thermal correction to Energy 0.222724 Eh
Thermal correction to Enthalpy 0.223668 Eh
Thermal correction to Gibbs Free Energy 0.138010 Eh
Sum of electronic and zero-point Energies -3896.872507 Eh
Sum of electronic and thermal Energies -3896.848080 Eh
Sum of electronic and thermal Enthalpies -3896.847136 Eh
Sum of electronic and thermal Free Energies -3896.932794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9791 -0.8200 1.2939 6.1722

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9325 -196.4413 -177.8435 -0.7695 11.5634 -1.1199

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