GENERAL INFO

Title: 000168109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 Cl 1 O 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: -1242.84643958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2613 1.9874 1.4638 2.4821

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4140 -85.9460 -81.0671 12.2757 6.3836 -2.9774

JOB |

Energies

Energy Value Units
SCF Done: -1242.84639910 Eh
Zero-point correction 0.147420 Eh
Thermal correction to Energy 0.159288 Eh
Thermal correction to Enthalpy 0.160232 Eh
Thermal correction to Gibbs Free Energy 0.107821 Eh
Sum of electronic and zero-point Energies -1242.698979 Eh
Sum of electronic and thermal Energies -1242.687111 Eh
Sum of electronic and thermal Enthalpies -1242.686167 Eh
Sum of electronic and thermal Free Energies -1242.738578 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5777 2.0066 1.3422 2.4822

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5693 -82.8523 -80.8184 14.9820 5.5684 -2.2120

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