GENERAL INFO

Title: 000104450
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87178
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: -980.038582979 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6327 -0.3175 0.0183 0.7081

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7752 -102.8324 -95.2865 -4.5466 -0.0483 0.5344

JOB |

Energies

Energy Value Units
SCF Done: -980.038558887 Eh
Zero-point correction 0.311841 Eh
Thermal correction to Energy 0.330707 Eh
Thermal correction to Enthalpy 0.331651 Eh
Thermal correction to Gibbs Free Energy 0.258196 Eh
Sum of electronic and zero-point Energies -979.726717 Eh
Sum of electronic and thermal Energies -979.707852 Eh
Sum of electronic and thermal Enthalpies -979.706908 Eh
Sum of electronic and thermal Free Energies -979.780363 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6338 0.3152 -0.0095 0.7079

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6512 -102.8502 -95.2600 -4.5165 0.4402 0.2381

Report data Creative Commons License
This HTML file Creative Commons License