GENERAL INFO

Title: 000229586
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141477
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O3S
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: -938.453677493 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6373 -3.6105 0.3255 3.9778

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.3272 -89.5206 -88.6698 -4.1698 -0.4727 0.2295

JOB |

Energies

Energy Value Units
SCF Done: -938.453675020 Eh
Zero-point correction 0.251586 Eh
Thermal correction to Energy 0.268396 Eh
Thermal correction to Enthalpy 0.269341 Eh
Thermal correction to Gibbs Free Energy 0.204754 Eh
Sum of electronic and zero-point Energies -938.202089 Eh
Sum of electronic and thermal Energies -938.185279 Eh
Sum of electronic and thermal Enthalpies -938.184334 Eh
Sum of electronic and thermal Free Energies -938.248921 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6644 3.5908 0.3987 3.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.0391 -88.9339 -88.6890 -3.8266 0.0817 -0.1585

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