GENERAL INFO

Title: 000240984
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H24O3S
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: -1360.79280065 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7881 4.6509 3.2818 6.3384

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1408 -145.2517 -144.1684 -12.3741 2.3808 -0.2798

JOB |

Energies

Energy Value Units
SCF Done: -1360.79280064 Eh
Zero-point correction 0.385734 Eh
Thermal correction to Energy 0.407386 Eh
Thermal correction to Enthalpy 0.408330 Eh
Thermal correction to Gibbs Free Energy 0.337701 Eh
Sum of electronic and zero-point Energies -1360.407067 Eh
Sum of electronic and thermal Energies -1360.385415 Eh
Sum of electronic and thermal Enthalpies -1360.384471 Eh
Sum of electronic and thermal Free Energies -1360.455100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8687 4.5216 3.3914 6.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.9812 -145.5682 -143.6249 -12.7926 1.3630 -0.1072

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