GENERAL INFO

Title: 000105834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 32 O 2 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: -1176.28005379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0507 0.2579 -0.0428 2.0673

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4570 -122.5362 -132.2212 8.6769 5.9993 6.0383

JOB |

Energies

Energy Value Units
SCF Done: -1176.27997840 Eh
Zero-point correction 0.448738 Eh
Thermal correction to Energy 0.472923 Eh
Thermal correction to Enthalpy 0.473867 Eh
Thermal correction to Gibbs Free Energy 0.389092 Eh
Sum of electronic and zero-point Energies -1175.831240 Eh
Sum of electronic and thermal Energies -1175.807055 Eh
Sum of electronic and thermal Enthalpies -1175.806111 Eh
Sum of electronic and thermal Free Energies -1175.890887 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0595 0.1838 0.0031 2.0677

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3286 -124.2650 -130.9713 6.7818 7.4307 6.6050

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