GENERAL INFO

Title: 000241377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146584
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20O3S
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: -1167.99104443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4917 4.1429 -0.3606 4.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9768 -126.3682 -115.1611 4.8104 -0.9754 3.0587

JOB |

Energies

Energy Value Units
SCF Done: -1167.99102387 Eh
Zero-point correction 0.311183 Eh
Thermal correction to Energy 0.329629 Eh
Thermal correction to Enthalpy 0.330573 Eh
Thermal correction to Gibbs Free Energy 0.262629 Eh
Sum of electronic and zero-point Energies -1167.679841 Eh
Sum of electronic and thermal Energies -1167.661395 Eh
Sum of electronic and thermal Enthalpies -1167.660451 Eh
Sum of electronic and thermal Free Energies -1167.728395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5038 -4.0059 -1.0890 4.8479

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4566 -123.8175 -116.7084 5.2044 1.6808 -4.8742

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