GENERAL INFO

Title: 000229576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H26O3S
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: -1133.68076762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8670 2.3897 2.5838 3.9841

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3547 -113.2893 -116.6806 -12.2914 2.5431 -4.6867

JOB |

Energies

Energy Value Units
SCF Done: -1133.68084456 Eh
Zero-point correction 0.372772 Eh
Thermal correction to Energy 0.394783 Eh
Thermal correction to Enthalpy 0.395727 Eh
Thermal correction to Gibbs Free Energy 0.316234 Eh
Sum of electronic and zero-point Energies -1133.308073 Eh
Sum of electronic and thermal Energies -1133.286062 Eh
Sum of electronic and thermal Enthalpies -1133.285118 Eh
Sum of electronic and thermal Free Energies -1133.364610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0204 2.0086 -2.7849 3.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.5965 -111.2207 -117.5876 9.5508 2.9464 4.1321

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