GENERAL INFO

Title: 000296609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24OS
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: -1248.53763148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3067 0.2010 -1.5919 2.0693

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5332 -126.4300 -143.9345 9.7482 -8.0435 4.2840

JOB |

Energies

Energy Value Units
SCF Done: -1248.53760136 Eh
Zero-point correction 0.381186 Eh
Thermal correction to Energy 0.404004 Eh
Thermal correction to Enthalpy 0.404948 Eh
Thermal correction to Gibbs Free Energy 0.325522 Eh
Sum of electronic and zero-point Energies -1248.156415 Eh
Sum of electronic and thermal Energies -1248.133598 Eh
Sum of electronic and thermal Enthalpies -1248.132654 Eh
Sum of electronic and thermal Free Energies -1248.212079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2921 -0.3044 1.5876 2.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1065 -126.9287 -143.2726 -9.9770 7.0002 5.2993

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