GENERAL INFO

Title: 000004936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 O 4 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: -1436.97371767 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5837 2.7396 1.5790 3.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8761 -136.3989 -155.4684 -9.4334 0.0690 -5.6837

JOB |

Energies

Energy Value Units
SCF Done: -1436.97349959 Eh
Zero-point correction 0.406700 Eh
Thermal correction to Energy 0.432324 Eh
Thermal correction to Enthalpy 0.433268 Eh
Thermal correction to Gibbs Free Energy 0.349329 Eh
Sum of electronic and zero-point Energies -1436.566800 Eh
Sum of electronic and thermal Energies -1436.541176 Eh
Sum of electronic and thermal Enthalpies -1436.540232 Eh
Sum of electronic and thermal Free Energies -1436.624171 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4864 -2.7033 -0.9014 3.2140

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8844 -148.1798 -151.2320 7.9833 -2.5239 -5.8648

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