GENERAL INFO

Title: 000254019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157797
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H5ClO2S
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: -1163.26415594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1824 2.4126 0.4993 4.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7256 -60.0463 -59.9199 -1.0864 -2.7239 -7.1077

JOB |

Energies

Energy Value Units
SCF Done: -1163.26418019 Eh
Zero-point correction 0.084219 Eh
Thermal correction to Energy 0.092693 Eh
Thermal correction to Enthalpy 0.093637 Eh
Thermal correction to Gibbs Free Energy 0.049898 Eh
Sum of electronic and zero-point Energies -1163.179961 Eh
Sum of electronic and thermal Energies -1163.171487 Eh
Sum of electronic and thermal Enthalpies -1163.170543 Eh
Sum of electronic and thermal Free Energies -1163.214282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1081 2.3478 1.0833 4.8541

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.8032 -55.3889 -64.9910 1.6010 -3.1225 -5.5888

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