GENERAL INFO

Title: 000296645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H11ClO2S
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: -1319.10265433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8027 3.8800 3.5188 5.5395

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5799 -90.1664 -80.9044 5.3558 6.7069 -3.2227

JOB |

Energies

Energy Value Units
SCF Done: -1319.10271106 Eh
Zero-point correction 0.176949 Eh
Thermal correction to Energy 0.188568 Eh
Thermal correction to Enthalpy 0.189513 Eh
Thermal correction to Gibbs Free Energy 0.139881 Eh
Sum of electronic and zero-point Energies -1318.925762 Eh
Sum of electronic and thermal Energies -1318.914143 Eh
Sum of electronic and thermal Enthalpies -1318.913198 Eh
Sum of electronic and thermal Free Energies -1318.962830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8172 4.3177 2.9569 5.5396

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8299 -89.0797 -80.8755 6.2532 7.9750 -0.9020

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