GENERAL INFO

Title: 000066280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39576
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 25 Cl 1 O 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: -1479.71481969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8889 -1.7827 0.0785 7.1162

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.0460 -120.3634 -119.4598 -8.4563 0.6979 0.0150

JOB |

Energies

Energy Value Units
SCF Done: -1479.71469754 Eh
Zero-point correction 0.351423 Eh
Thermal correction to Energy 0.372919 Eh
Thermal correction to Enthalpy 0.373864 Eh
Thermal correction to Gibbs Free Energy 0.296045 Eh
Sum of electronic and zero-point Energies -1479.363275 Eh
Sum of electronic and thermal Energies -1479.341778 Eh
Sum of electronic and thermal Enthalpies -1479.340834 Eh
Sum of electronic and thermal Free Energies -1479.418653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8499 1.9206 0.1857 7.1164

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7606 -120.9915 -119.4785 8.7672 0.5675 -0.1745

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