GENERAL INFO

Title: 000029153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 1 O 2 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: -1316.87170884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8236 -1.8876 -2.5702 3.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6991 -80.8712 -89.5578 3.1485 -6.6274 -2.9837

JOB |

Energies

Energy Value Units
SCF Done: -1316.87170718 Eh
Zero-point correction 0.130817 Eh
Thermal correction to Energy 0.142753 Eh
Thermal correction to Enthalpy 0.143697 Eh
Thermal correction to Gibbs Free Energy 0.089923 Eh
Sum of electronic and zero-point Energies -1316.740890 Eh
Sum of electronic and thermal Energies -1316.728955 Eh
Sum of electronic and thermal Enthalpies -1316.728010 Eh
Sum of electronic and thermal Free Energies -1316.781784 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9535 -0.5880 3.0548 3.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5759 -80.6966 -89.7846 -4.9421 -4.7192 -1.5416

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