GENERAL INFO

Title: 000112199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88155
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 30 O 5 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: -1476.43686744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8649 2.6611 2.0556 5.1230

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9842 -147.3454 -155.2792 -5.4275 -2.4181 10.7866

JOB |

Energies

Energy Value Units
SCF Done: -1476.43676912 Eh
Zero-point correction 0.449270 Eh
Thermal correction to Energy 0.477916 Eh
Thermal correction to Enthalpy 0.478861 Eh
Thermal correction to Gibbs Free Energy 0.387225 Eh
Sum of electronic and zero-point Energies -1475.987500 Eh
Sum of electronic and thermal Energies -1475.958853 Eh
Sum of electronic and thermal Enthalpies -1475.957909 Eh
Sum of electronic and thermal Free Energies -1476.049544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5877 -3.0129 2.0703 5.1221

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8281 -145.5653 -154.8956 -5.8747 1.7522 -11.5463

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