GENERAL INFO

Title: 000230247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140963
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7ClO2S
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: -1164.66242561 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7877 0.8001 -0.4526 1.2106

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0979 -70.7064 -56.6396 10.5245 0.5064 -0.1565

JOB |

Energies

Energy Value Units
SCF Done: -1164.66245358 Eh
Zero-point correction 0.108543 Eh
Thermal correction to Energy 0.118349 Eh
Thermal correction to Enthalpy 0.119293 Eh
Thermal correction to Gibbs Free Energy 0.070953 Eh
Sum of electronic and zero-point Energies -1164.553911 Eh
Sum of electronic and thermal Energies -1164.544105 Eh
Sum of electronic and thermal Enthalpies -1164.543161 Eh
Sum of electronic and thermal Free Energies -1164.591501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3302 -0.3137 1.1221 1.2110

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5149 -58.4715 -60.3556 -3.9701 5.5507 2.6717

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