GENERAL INFO

Title: 000059228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37838
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 22 O 2 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: -980.007983000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5311 -3.1085 -0.4806 3.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9015 -94.9320 -95.2953 0.4228 3.6430 4.2076

JOB |

Energies

Energy Value Units
SCF Done: -980.007972155 Eh
Zero-point correction 0.312636 Eh
Thermal correction to Energy 0.329373 Eh
Thermal correction to Enthalpy 0.330318 Eh
Thermal correction to Gibbs Free Energy 0.267372 Eh
Sum of electronic and zero-point Energies -979.695336 Eh
Sum of electronic and thermal Energies -979.678599 Eh
Sum of electronic and thermal Enthalpies -979.677654 Eh
Sum of electronic and thermal Free Energies -979.740600 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2636 3.1199 -0.6105 3.1900

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1803 -94.3575 -94.6025 -0.3869 -3.9700 -3.7479

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