GENERAL INFO

Title: 000084101
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55076
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1280.95814754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0379 -4.0839 -0.0162 4.0841

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4911 -90.6511 -75.9555 11.1537 0.0941 0.0081

JOB |

Energies

Energy Value Units
SCF Done: -1280.95816417 Eh
Zero-point correction 0.154881 Eh
Thermal correction to Energy 0.166381 Eh
Thermal correction to Enthalpy 0.167326 Eh
Thermal correction to Gibbs Free Energy 0.115497 Eh
Sum of electronic and zero-point Energies -1280.803284 Eh
Sum of electronic and thermal Energies -1280.791783 Eh
Sum of electronic and thermal Enthalpies -1280.790838 Eh
Sum of electronic and thermal Free Energies -1280.842667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5193 4.0505 0.0189 4.0837

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1492 -87.3832 -75.9573 10.6965 0.0208 -0.1369

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