GENERAL INFO

Title: 000010783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 8 Cl 1 N 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: -1145.74455929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9011 0.0625 -0.0068 0.9033

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6155 -64.0956 -68.0799 3.8092 -0.8985 -1.1188

JOB |

Energies

Energy Value Units
SCF Done: -1145.74456631 Eh
Zero-point correction 0.127820 Eh
Thermal correction to Energy 0.137726 Eh
Thermal correction to Enthalpy 0.138670 Eh
Thermal correction to Gibbs Free Energy 0.089900 Eh
Sum of electronic and zero-point Energies -1145.616746 Eh
Sum of electronic and thermal Energies -1145.606841 Eh
Sum of electronic and thermal Enthalpies -1145.605896 Eh
Sum of electronic and thermal Free Energies -1145.654667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9014 -0.0176 -0.0587 0.9035

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4835 -64.4609 -68.0960 4.4689 0.0645 1.2166

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