GENERAL INFO

Title: 000149055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84334
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 Cl 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: -1553.43870590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0038 5.3009 -0.0021 5.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0554 -80.1553 -74.2046 -0.0084 3.9030 0.0054

JOB |

Energies

Energy Value Units
SCF Done: -1553.43869740 Eh
Zero-point correction 0.168710 Eh
Thermal correction to Energy 0.180871 Eh
Thermal correction to Enthalpy 0.181815 Eh
Thermal correction to Gibbs Free Energy 0.128448 Eh
Sum of electronic and zero-point Energies -1553.269987 Eh
Sum of electronic and thermal Energies -1553.257826 Eh
Sum of electronic and thermal Enthalpies -1553.256882 Eh
Sum of electronic and thermal Free Energies -1553.310249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0008 5.3008 0.0017 5.3008

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9202 -77.2138 -74.3400 -0.0025 4.0512 -0.0005

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