GENERAL INFO

Title: 000008623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1278.67190878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7038 -0.8669 0.2456 6.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0169 -73.9750 -86.3078 -2.2090 0.5827 -0.1750

JOB |

Energies

Energy Value Units
SCF Done: -1278.67187575 Eh
Zero-point correction 0.123824 Eh
Thermal correction to Energy 0.135311 Eh
Thermal correction to Enthalpy 0.136255 Eh
Thermal correction to Gibbs Free Energy 0.085749 Eh
Sum of electronic and zero-point Energies -1278.548052 Eh
Sum of electronic and thermal Energies -1278.536565 Eh
Sum of electronic and thermal Enthalpies -1278.535621 Eh
Sum of electronic and thermal Free Energies -1278.586126 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.6859 0.9510 0.3841 6.7641

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7333 -74.3420 -85.9352 1.8623 -0.7210 -1.9767

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