GENERAL INFO

Title: 000294420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O3S
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: -1170.39445914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2848 -2.7541 -4.5495 6.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5013 -131.1695 -119.3308 -2.2284 5.6598 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -1170.39414140 Eh
Zero-point correction 0.358349 Eh
Thermal correction to Energy 0.377067 Eh
Thermal correction to Enthalpy 0.378011 Eh
Thermal correction to Gibbs Free Energy 0.309909 Eh
Sum of electronic and zero-point Energies -1170.035793 Eh
Sum of electronic and thermal Energies -1170.017074 Eh
Sum of electronic and thermal Enthalpies -1170.016130 Eh
Sum of electronic and thermal Free Energies -1170.084233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0486 4.0105 2.5685 6.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2135 -129.2668 -122.0683 4.0833 -5.3145 4.1464

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