GENERAL INFO

Title: 000105330
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 5 Cl 2 N 1 S 2
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: -2039.96044902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2323 -0.3887 0.1954 5.2503

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4813 -93.7130 -99.0272 -10.8338 1.4990 -0.2356

JOB |

Energies

Energy Value Units
SCF Done: -2039.96040431 Eh
Zero-point correction 0.102919 Eh
Thermal correction to Energy 0.115376 Eh
Thermal correction to Enthalpy 0.116320 Eh
Thermal correction to Gibbs Free Energy 0.062398 Eh
Sum of electronic and zero-point Energies -2039.857485 Eh
Sum of electronic and thermal Energies -2039.845028 Eh
Sum of electronic and thermal Enthalpies -2039.844084 Eh
Sum of electronic and thermal Free Energies -2039.898007 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2296 0.4621 0.0680 5.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9036 -90.7117 -99.0166 -7.1723 0.2215 0.0952

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