GENERAL INFO

Title: 000069109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42689
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: -1317.92995419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5781 -0.9700 0.3154 7.6465

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4978 -81.0013 -92.4721 -2.6733 1.1137 -0.1123

JOB |

Energies

Energy Value Units
SCF Done: -1317.92993288 Eh
Zero-point correction 0.150767 Eh
Thermal correction to Energy 0.164212 Eh
Thermal correction to Enthalpy 0.165157 Eh
Thermal correction to Gibbs Free Energy 0.108827 Eh
Sum of electronic and zero-point Energies -1317.779166 Eh
Sum of electronic and thermal Energies -1317.765720 Eh
Sum of electronic and thermal Enthalpies -1317.764776 Eh
Sum of electronic and thermal Free Energies -1317.821106 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5749 1.0257 0.1798 7.6462

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5637 -81.3260 -92.0810 2.2775 -0.7470 -1.7902

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