GENERAL INFO

Title: 000232582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H27ClOS
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: -1481.99499358 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5024 2.1495 -2.1879 4.6555

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3472 -129.8063 -119.3710 14.5795 -14.4482 -1.5056

JOB |

Energies

Energy Value Units
SCF Done: -1481.99495939 Eh
Zero-point correction 0.383152 Eh
Thermal correction to Energy 0.405089 Eh
Thermal correction to Enthalpy 0.406033 Eh
Thermal correction to Gibbs Free Energy 0.326154 Eh
Sum of electronic and zero-point Energies -1481.611807 Eh
Sum of electronic and thermal Energies -1481.589870 Eh
Sum of electronic and thermal Enthalpies -1481.588926 Eh
Sum of electronic and thermal Free Energies -1481.668806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5108 1.8097 2.4646 4.6556

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9080 -130.2876 -118.7694 -11.3325 -14.5134 -0.1615

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