GENERAL INFO

Title: 000271895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H7Cl3OS
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: -2009.43850703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6719 0.5009 0.1989 2.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9804 -85.1323 -80.3477 0.1413 -1.9454 -3.4706

JOB |

Energies

Energy Value Units
SCF Done: -2009.43853709 Eh
Zero-point correction 0.106306 Eh
Thermal correction to Energy 0.118307 Eh
Thermal correction to Enthalpy 0.119251 Eh
Thermal correction to Gibbs Free Energy 0.066356 Eh
Sum of electronic and zero-point Energies -2009.332231 Eh
Sum of electronic and thermal Energies -2009.320230 Eh
Sum of electronic and thermal Enthalpies -2009.319286 Eh
Sum of electronic and thermal Free Energies -2009.372181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6091 -0.6614 -0.4322 2.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6276 -85.1229 -79.9445 0.9405 2.2848 -3.2928

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