GENERAL INFO

Title: 000108619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85867
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 30 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: -1211.98609133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7150 -2.7588 -0.0453 3.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5687 -134.7904 -131.1850 -21.3073 -2.9359 0.7226

JOB |

Energies

Energy Value Units
SCF Done: -1211.98604639 Eh
Zero-point correction 0.423622 Eh
Thermal correction to Energy 0.447942 Eh
Thermal correction to Enthalpy 0.448886 Eh
Thermal correction to Gibbs Free Energy 0.365169 Eh
Sum of electronic and zero-point Energies -1211.562424 Eh
Sum of electronic and thermal Energies -1211.538104 Eh
Sum of electronic and thermal Enthalpies -1211.537160 Eh
Sum of electronic and thermal Free Energies -1211.620878 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7161 2.7466 -0.2513 3.8710

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6361 -134.5993 -131.3864 20.0533 0.9941 0.8583

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