GENERAL INFO

Title: 000239075
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9ClO3S
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: -1507.21135063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0325 1.7773 2.2092 3.4886

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.9391 -96.4802 -114.7020 -2.3200 -10.1428 1.4561

JOB |

Energies

Energy Value Units
SCF Done: -1507.21133701 Eh
Zero-point correction 0.172957 Eh
Thermal correction to Energy 0.188475 Eh
Thermal correction to Enthalpy 0.189419 Eh
Thermal correction to Gibbs Free Energy 0.128326 Eh
Sum of electronic and zero-point Energies -1507.038380 Eh
Sum of electronic and thermal Energies -1507.022862 Eh
Sum of electronic and thermal Enthalpies -1507.021918 Eh
Sum of electronic and thermal Free Energies -1507.083011 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9274 1.9868 2.1227 3.4883

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1406 -96.4267 -113.8618 -2.8229 -10.5644 0.7795

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