GENERAL INFO

Title: 000087910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56850
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -1317.92949190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7949 2.2479 -0.1016 7.1578

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6736 -81.1960 -92.4095 5.6739 -0.6821 0.1377

JOB |

Energies

Energy Value Units
SCF Done: -1317.92947216 Eh
Zero-point correction 0.150681 Eh
Thermal correction to Energy 0.164163 Eh
Thermal correction to Enthalpy 0.165107 Eh
Thermal correction to Gibbs Free Energy 0.109069 Eh
Sum of electronic and zero-point Energies -1317.778791 Eh
Sum of electronic and thermal Energies -1317.765310 Eh
Sum of electronic and thermal Enthalpies -1317.764365 Eh
Sum of electronic and thermal Free Energies -1317.820403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7815 2.2580 0.3847 7.1579

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7517 -80.8138 -92.3293 4.0181 -0.5636 -0.8130

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