GENERAL INFO

Title: 000234589
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO2S
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: -1434.63639623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8556 -0.2174 1.6484 2.4915

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2195 -97.9670 -106.0604 -13.7918 5.5617 1.3992

JOB |

Energies

Energy Value Units
SCF Done: -1434.63637610 Eh
Zero-point correction 0.216377 Eh
Thermal correction to Energy 0.232162 Eh
Thermal correction to Enthalpy 0.233106 Eh
Thermal correction to Gibbs Free Energy 0.167290 Eh
Sum of electronic and zero-point Energies -1434.419999 Eh
Sum of electronic and thermal Energies -1434.404215 Eh
Sum of electronic and thermal Enthalpies -1434.403270 Eh
Sum of electronic and thermal Free Energies -1434.469086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1414 0.2958 -1.2382 2.4912

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.0892 -98.8522 -103.8621 13.8620 -3.0739 -1.2884

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