GENERAL INFO

Title: 000074740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41899
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: -1278.68139060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3142 0.0243 2.5949 7.7609

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4301 -76.4540 -83.5930 0.0841 6.0567 -0.1651

JOB |

Energies

Energy Value Units
SCF Done: -1278.68136577 Eh
Zero-point correction 0.124288 Eh
Thermal correction to Energy 0.135871 Eh
Thermal correction to Enthalpy 0.136815 Eh
Thermal correction to Gibbs Free Energy 0.084045 Eh
Sum of electronic and zero-point Energies -1278.557077 Eh
Sum of electronic and thermal Energies -1278.545495 Eh
Sum of electronic and thermal Enthalpies -1278.544551 Eh
Sum of electronic and thermal Free Energies -1278.597320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1466 -0.1658 -3.0208 7.7606

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6100 -76.4777 -84.4000 -0.2552 -4.3265 -0.4695

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