GENERAL INFO

Title: 000225723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H28OS
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: -1212.90018122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2731 1.5560 3.9280 6.7569

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1760 -133.1472 -141.5523 -3.4915 12.6892 -4.2156

JOB |

Energies

Energy Value Units
SCF Done: -1212.90009747 Eh
Zero-point correction 0.424868 Eh
Thermal correction to Energy 0.445103 Eh
Thermal correction to Enthalpy 0.446047 Eh
Thermal correction to Gibbs Free Energy 0.377762 Eh
Sum of electronic and zero-point Energies -1212.475229 Eh
Sum of electronic and thermal Energies -1212.454994 Eh
Sum of electronic and thermal Enthalpies -1212.454050 Eh
Sum of electronic and thermal Free Energies -1212.522335 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0110 3.5760 2.7855 6.7570

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8400 -138.5239 -136.4341 4.5208 13.6826 -6.1325

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