GENERAL INFO

Title: 000237644
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144370
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: -1212.90094880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3923 1.3765 1.6713 2.2004

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.7775 -134.6623 -133.2185 -14.9270 0.3587 -3.0495

JOB |

Energies

Energy Value Units
SCF Done: -1212.90096395 Eh
Zero-point correction 0.424139 Eh
Thermal correction to Energy 0.444605 Eh
Thermal correction to Enthalpy 0.445549 Eh
Thermal correction to Gibbs Free Energy 0.376796 Eh
Sum of electronic and zero-point Energies -1212.476825 Eh
Sum of electronic and thermal Energies -1212.456359 Eh
Sum of electronic and thermal Enthalpies -1212.455415 Eh
Sum of electronic and thermal Free Energies -1212.524168 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3711 1.3498 1.6978 2.2005

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.9196 -134.6215 -133.3494 -15.5327 -0.8743 -3.1880

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