GENERAL INFO

Title: 000272470
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171249
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: -1167.99401869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2260 1.3272 -1.4019 4.6460

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3392 -109.2212 -116.6492 -18.4606 0.6822 2.8298

JOB |

Energies

Energy Value Units
SCF Done: -1167.99397829 Eh
Zero-point correction 0.311545 Eh
Thermal correction to Energy 0.330817 Eh
Thermal correction to Enthalpy 0.331761 Eh
Thermal correction to Gibbs Free Energy 0.262475 Eh
Sum of electronic and zero-point Energies -1167.682434 Eh
Sum of electronic and thermal Energies -1167.663161 Eh
Sum of electronic and thermal Enthalpies -1167.662217 Eh
Sum of electronic and thermal Free Energies -1167.731503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5193 -2.8223 -1.1098 4.6457

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1473 -122.1183 -116.4245 -17.4783 1.5804 -1.6451

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