GENERAL INFO

Title: 000234397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H7ClO2S
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: -1316.83432433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4494 -0.9940 -1.2262 2.1429

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2015 -86.4440 -86.1628 3.0341 6.8856 2.3101

JOB |

Energies

Energy Value Units
SCF Done: -1316.83431735 Eh
Zero-point correction 0.129367 Eh
Thermal correction to Energy 0.140944 Eh
Thermal correction to Enthalpy 0.141888 Eh
Thermal correction to Gibbs Free Energy 0.089765 Eh
Sum of electronic and zero-point Energies -1316.704950 Eh
Sum of electronic and thermal Energies -1316.693373 Eh
Sum of electronic and thermal Enthalpies -1316.692429 Eh
Sum of electronic and thermal Free Energies -1316.744552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4785 -0.8971 1.2660 2.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2079 -86.9418 -85.0340 -1.3636 7.0679 -2.2177

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