GENERAL INFO

Title: 000075684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 4 O 2 S 1
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: -2426.04566912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8265 0.8528 0.0011 3.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8381 -81.8428 -83.1622 0.6959 0.0577 0.0740

JOB |

Energies

Energy Value Units
SCF Done: -2426.04563004 Eh
Zero-point correction 0.015365 Eh
Thermal correction to Energy 0.025846 Eh
Thermal correction to Enthalpy 0.026790 Eh
Thermal correction to Gibbs Free Energy -0.023133 Eh
Sum of electronic and zero-point Energies -2426.030265 Eh
Sum of electronic and thermal Energies -2426.019784 Eh
Sum of electronic and thermal Enthalpies -2426.018840 Eh
Sum of electronic and thermal Free Energies -2426.068763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4901 -1.7859 0.0081 3.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9922 -82.9317 -83.1665 1.4716 -0.0102 0.0028

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