GENERAL INFO

Title: 000059266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37808
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 34 O 1 S 1
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: -1216.40602050 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6550 1.8593 3.2652 3.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2551 -138.3027 -140.1758 6.5900 7.0434 -4.5679

JOB |

Energies

Energy Value Units
SCF Done: -1216.40601420 Eh
Zero-point correction 0.482564 Eh
Thermal correction to Energy 0.510979 Eh
Thermal correction to Enthalpy 0.511923 Eh
Thermal correction to Gibbs Free Energy 0.418401 Eh
Sum of electronic and zero-point Energies -1215.923450 Eh
Sum of electronic and thermal Energies -1215.895035 Eh
Sum of electronic and thermal Enthalpies -1215.894091 Eh
Sum of electronic and thermal Free Energies -1215.987613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6864 1.8640 -3.2560 3.8141

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9910 -137.6747 -140.2492 -6.8576 7.2992 4.0689

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