GENERAL INFO

Title: 000233034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135686
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9Cl2NO2S
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: -1984.97726991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1616 -0.2358 0.0233 1.1856

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2901 -130.0295 -130.0538 7.5773 -7.1015 3.3845

JOB |

Energies

Energy Value Units
SCF Done: -1984.97724998 Eh
Zero-point correction 0.183637 Eh
Thermal correction to Energy 0.200978 Eh
Thermal correction to Enthalpy 0.201923 Eh
Thermal correction to Gibbs Free Energy 0.135401 Eh
Sum of electronic and zero-point Energies -1984.793613 Eh
Sum of electronic and thermal Energies -1984.776272 Eh
Sum of electronic and thermal Enthalpies -1984.775327 Eh
Sum of electronic and thermal Free Energies -1984.841849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1280 0.3077 0.1961 1.1855

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7603 -130.8454 -126.6986 -11.0113 -0.8760 -0.0417

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