GENERAL INFO

Title: 000193246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116134
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 6 Cl 5 N 1 O 3 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: -3438.05221522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2495 2.6620 -2.2373 3.6950

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5902 -176.8889 -172.4011 -6.0621 -5.3498 2.0514

JOB |

Energies

Energy Value Units
SCF Done: -3438.05214868 Eh
Zero-point correction 0.155109 Eh
Thermal correction to Energy 0.177304 Eh
Thermal correction to Enthalpy 0.178248 Eh
Thermal correction to Gibbs Free Energy 0.099189 Eh
Sum of electronic and zero-point Energies -3437.897039 Eh
Sum of electronic and thermal Energies -3437.874845 Eh
Sum of electronic and thermal Enthalpies -3437.873901 Eh
Sum of electronic and thermal Free Energies -3437.952960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0538 2.4224 2.5842 3.6955

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.6365 -177.0792 -172.2766 6.8040 -3.8996 -3.4250

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