GENERAL INFO

Title: 000294495
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186221
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: -1548.89001165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3432 1.0589 -0.4440 1.7671

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6470 -70.6363 -68.9581 -1.4041 10.3382 -4.0964

JOB |

Energies

Energy Value Units
SCF Done: -1548.89002599 Eh
Zero-point correction 0.093800 Eh
Thermal correction to Energy 0.103948 Eh
Thermal correction to Enthalpy 0.104892 Eh
Thermal correction to Gibbs Free Energy 0.055684 Eh
Sum of electronic and zero-point Energies -1548.796226 Eh
Sum of electronic and thermal Energies -1548.786078 Eh
Sum of electronic and thermal Enthalpies -1548.785134 Eh
Sum of electronic and thermal Free Energies -1548.834342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2745 -0.9394 0.7843 1.7669

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5328 -72.6608 -65.9225 -3.5183 -9.8696 -1.6655

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