GENERAL INFO

Title: 000117520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 O 3 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: -1365.42040950 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0500 -4.4547 0.3398 4.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8999 -158.0084 -147.0350 35.3888 -2.5768 0.6089

JOB |

Energies

Energy Value Units
SCF Done: -1365.42039497 Eh
Zero-point correction 0.471507 Eh
Thermal correction to Energy 0.498821 Eh
Thermal correction to Enthalpy 0.499765 Eh
Thermal correction to Gibbs Free Energy 0.408727 Eh
Sum of electronic and zero-point Energies -1364.948888 Eh
Sum of electronic and thermal Energies -1364.921574 Eh
Sum of electronic and thermal Enthalpies -1364.920630 Eh
Sum of electronic and thermal Free Energies -1365.011668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0179 4.4669 -0.0930 4.4679

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9866 -156.0022 -147.0044 -36.2096 0.5953 0.0679

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