GENERAL INFO

Title: 000265636
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166445
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H5ClO2S
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: -1125.21866580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9655 0.5360 0.0002 4.0016

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7623 -60.8041 -49.9457 -0.7007 0.0002 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -1125.21866240 Eh
Zero-point correction 0.078416 Eh
Thermal correction to Energy 0.086371 Eh
Thermal correction to Enthalpy 0.087315 Eh
Thermal correction to Gibbs Free Energy 0.045070 Eh
Sum of electronic and zero-point Energies -1125.140246 Eh
Sum of electronic and thermal Energies -1125.132291 Eh
Sum of electronic and thermal Enthalpies -1125.131347 Eh
Sum of electronic and thermal Free Energies -1125.173592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9424 -0.6854 0.0002 4.0015

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2020 -60.6488 -49.9458 -0.4688 -0.0003 0.0016

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