GENERAL INFO

Title: 000242086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146299
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H9ClO3S
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: -1240.82859933 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4234 -2.5137 -1.5040 3.2568

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9717 -74.0005 -73.7563 -15.6647 -0.3520 2.6149

JOB |

Energies

Energy Value Units
SCF Done: -1240.82856914 Eh
Zero-point correction 0.131851 Eh
Thermal correction to Energy 0.143788 Eh
Thermal correction to Enthalpy 0.144732 Eh
Thermal correction to Gibbs Free Energy 0.092423 Eh
Sum of electronic and zero-point Energies -1240.696718 Eh
Sum of electronic and thermal Energies -1240.684781 Eh
Sum of electronic and thermal Enthalpies -1240.683837 Eh
Sum of electronic and thermal Free Energies -1240.736146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8594 2.1061 -1.6459 3.2561

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4400 -67.4881 -73.6236 -17.2555 0.3867 -2.4695

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