GENERAL INFO

Title: 000108730
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 25 Cl 1 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: -1442.77002832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6209 -0.4987 0.0252 4.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.9161 -120.2042 -113.4216 4.7683 -0.2678 0.0794

JOB |

Energies

Energy Value Units
SCF Done: -1442.77003068 Eh
Zero-point correction 0.354695 Eh
Thermal correction to Energy 0.376326 Eh
Thermal correction to Enthalpy 0.377270 Eh
Thermal correction to Gibbs Free Energy 0.298942 Eh
Sum of electronic and zero-point Energies -1442.415335 Eh
Sum of electronic and thermal Energies -1442.393705 Eh
Sum of electronic and thermal Enthalpies -1442.392761 Eh
Sum of electronic and thermal Free Energies -1442.471088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6125 -0.5723 0.0107 4.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7653 -120.4622 -113.4198 5.4694 -0.0538 0.0043

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