GENERAL INFO

Title: 000018143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 6 Cl 2 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: -1623.87489891 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2411 -0.0012 0.0000 5.2411

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.4447 -85.1653 -66.4268 -0.0006 0.0012 -4.9322

JOB |

Energies

Energy Value Units
SCF Done: -1623.87486560 Eh
Zero-point correction 0.098181 Eh
Thermal correction to Energy 0.108131 Eh
Thermal correction to Enthalpy 0.109075 Eh
Thermal correction to Gibbs Free Energy 0.061752 Eh
Sum of electronic and zero-point Energies -1623.776685 Eh
Sum of electronic and thermal Energies -1623.766735 Eh
Sum of electronic and thermal Enthalpies -1623.765791 Eh
Sum of electronic and thermal Free Energies -1623.813113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2410 0.0064 0.0000 5.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7965 -85.7203 -65.8722 -0.0035 -0.0045 3.6919

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