GENERAL INFO

Title: 000234017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20OS
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: -1093.92318698 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9505 -0.2612 0.3001 1.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1113 -109.0681 -117.6041 0.5732 1.8531 -6.0535

JOB |

Energies

Energy Value Units
SCF Done: -1093.92323335 Eh
Zero-point correction 0.311653 Eh
Thermal correction to Energy 0.331814 Eh
Thermal correction to Enthalpy 0.332758 Eh
Thermal correction to Gibbs Free Energy 0.259872 Eh
Sum of electronic and zero-point Energies -1093.611580 Eh
Sum of electronic and thermal Energies -1093.591420 Eh
Sum of electronic and thermal Enthalpies -1093.590475 Eh
Sum of electronic and thermal Free Energies -1093.663361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9588 0.2212 -0.2766 1.9906

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7883 -107.3477 -119.2876 -0.9579 -2.2498 -4.2390

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