GENERAL INFO

Title: 000291537
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H7Cl2NO3S
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: -2058.67945647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8273 -3.9407 -0.8039 7.0804

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9599 -137.7953 -129.0095 -10.9973 -6.0464 -3.5810

JOB |

Energies

Energy Value Units
SCF Done: -2058.67945454 Eh
Zero-point correction 0.161188 Eh
Thermal correction to Energy 0.179260 Eh
Thermal correction to Enthalpy 0.180204 Eh
Thermal correction to Gibbs Free Energy 0.111335 Eh
Sum of electronic and zero-point Energies -2058.518267 Eh
Sum of electronic and thermal Energies -2058.500195 Eh
Sum of electronic and thermal Enthalpies -2058.499250 Eh
Sum of electronic and thermal Free Energies -2058.568119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.6306 3.7259 -2.1325 7.0805

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0364 -134.2334 -130.3668 -11.2678 10.1294 4.2804

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