GENERAL INFO

Title: 000007205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89187
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -1356.12963209 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9343 -0.2215 -2.4016 2.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0935 -83.1081 -95.8814 -2.7219 11.0999 4.8825

JOB |

Energies

Energy Value Units
SCF Done: -1356.12959589 Eh
Zero-point correction 0.157786 Eh
Thermal correction to Energy 0.171546 Eh
Thermal correction to Enthalpy 0.172491 Eh
Thermal correction to Gibbs Free Energy 0.114245 Eh
Sum of electronic and zero-point Energies -1355.971810 Eh
Sum of electronic and thermal Energies -1355.958049 Eh
Sum of electronic and thermal Enthalpies -1355.957105 Eh
Sum of electronic and thermal Free Energies -1356.015351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8549 1.1857 2.1339 2.5865

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9832 -81.9030 -95.5831 -3.5490 -11.6900 -2.2392

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