GENERAL INFO

Title: 000089794
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57880
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -1246.89467615 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3715 1.1737 1.6849 2.0867

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6180 -107.9913 -135.4089 -4.2044 -5.3216 2.2437

JOB |

Energies

Energy Value Units
SCF Done: -1246.89469782 Eh
Zero-point correction 0.381382 Eh
Thermal correction to Energy 0.405541 Eh
Thermal correction to Enthalpy 0.406486 Eh
Thermal correction to Gibbs Free Energy 0.323311 Eh
Sum of electronic and zero-point Energies -1246.513316 Eh
Sum of electronic and thermal Energies -1246.489156 Eh
Sum of electronic and thermal Enthalpies -1246.488212 Eh
Sum of electronic and thermal Free Energies -1246.571386 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1420 -1.2114 -1.6942 2.0876

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5922 -110.7244 -134.7593 5.5888 6.5474 1.2787

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