GENERAL INFO

Title: 000284428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClO2S
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: -1435.67262548 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3665 4.3696 -0.0061 6.1774

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3794 -119.9498 -103.9807 12.7272 -0.0807 0.0374

JOB |

Energies

Energy Value Units
SCF Done: -1435.67264869 Eh
Zero-point correction 0.235502 Eh
Thermal correction to Energy 0.252848 Eh
Thermal correction to Enthalpy 0.253792 Eh
Thermal correction to Gibbs Free Energy 0.186309 Eh
Sum of electronic and zero-point Energies -1435.437146 Eh
Sum of electronic and thermal Energies -1435.419801 Eh
Sum of electronic and thermal Enthalpies -1435.418857 Eh
Sum of electronic and thermal Free Energies -1435.486340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1759 -4.5518 -0.0090 6.1772

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4598 -118.9751 -103.9808 -16.1099 0.0007 -0.0427

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