GENERAL INFO

Title: 000189244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117160
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 2 O 1 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: -1628.56429246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5291 -1.9147 1.0443 2.2443

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0482 -78.1458 -83.1342 -5.3077 8.1323 0.2739

JOB |

Energies

Energy Value Units
SCF Done: -1628.56427908 Eh
Zero-point correction 0.173530 Eh
Thermal correction to Energy 0.186062 Eh
Thermal correction to Enthalpy 0.187006 Eh
Thermal correction to Gibbs Free Energy 0.131288 Eh
Sum of electronic and zero-point Energies -1628.390749 Eh
Sum of electronic and thermal Energies -1628.378217 Eh
Sum of electronic and thermal Enthalpies -1628.377273 Eh
Sum of electronic and thermal Free Energies -1628.432991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1577 2.2339 0.1480 2.2444

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6414 -78.5368 -80.9380 3.0882 -0.7056 0.8000

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