GENERAL INFO

Title: 000253896
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O4S
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: -1243.10853348 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2518 -5.6930 4.9045 7.6178

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3353 -132.0131 -127.3541 2.4229 8.3825 16.1371

JOB |

Energies

Energy Value Units
SCF Done: -1243.10855104 Eh
Zero-point correction 0.311713 Eh
Thermal correction to Energy 0.331746 Eh
Thermal correction to Enthalpy 0.332690 Eh
Thermal correction to Gibbs Free Energy 0.262075 Eh
Sum of electronic and zero-point Energies -1242.796838 Eh
Sum of electronic and thermal Energies -1242.776805 Eh
Sum of electronic and thermal Enthalpies -1242.775861 Eh
Sum of electronic and thermal Free Energies -1242.846476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2232 -7.6132 -0.1708 7.6183

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1037 -143.2159 -115.4464 -1.0906 6.1006 0.0649

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