GENERAL INFO

Title: 000245830
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22OS
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: -1019.02690478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3966 1.4936 2.0971 2.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0891 -100.9399 -109.4329 0.7745 1.6468 -2.2817

JOB |

Energies

Energy Value Units
SCF Done: -1019.02680348 Eh
Zero-point correction 0.325346 Eh
Thermal correction to Energy 0.344328 Eh
Thermal correction to Enthalpy 0.345273 Eh
Thermal correction to Gibbs Free Energy 0.273711 Eh
Sum of electronic and zero-point Energies -1018.701457 Eh
Sum of electronic and thermal Energies -1018.682475 Eh
Sum of electronic and thermal Enthalpies -1018.681531 Eh
Sum of electronic and thermal Free Energies -1018.753093 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3713 -1.1425 2.3225 2.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6299 -100.0867 -109.9301 1.2239 -0.9893 1.3535

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