GENERAL INFO

Title: 000246177
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151873
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H6Cl2OS
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: -1548.88584121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3788 2.5704 -1.1459 2.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9722 -74.5271 -68.2464 -0.3125 1.1942 0.0287

JOB |

Energies

Energy Value Units
SCF Done: -1548.88581907 Eh
Zero-point correction 0.094403 Eh
Thermal correction to Energy 0.104641 Eh
Thermal correction to Enthalpy 0.105585 Eh
Thermal correction to Gibbs Free Energy 0.054849 Eh
Sum of electronic and zero-point Energies -1548.791416 Eh
Sum of electronic and thermal Energies -1548.781178 Eh
Sum of electronic and thermal Enthalpies -1548.780234 Eh
Sum of electronic and thermal Free Energies -1548.830970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2010 2.3226 -1.6212 2.8396

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7126 -71.2427 -69.6431 -0.5351 2.8998 0.6622

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