GENERAL INFO

Title: 000122099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92099
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -1058.54264402 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2454 2.2537 -0.3903 2.6043

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2453 -112.5158 -109.0123 3.6890 10.8202 -3.5253

JOB |

Energies

Energy Value Units
SCF Done: -1058.54265912 Eh
Zero-point correction 0.368099 Eh
Thermal correction to Energy 0.389628 Eh
Thermal correction to Enthalpy 0.390572 Eh
Thermal correction to Gibbs Free Energy 0.311288 Eh
Sum of electronic and zero-point Energies -1058.174560 Eh
Sum of electronic and thermal Energies -1058.153031 Eh
Sum of electronic and thermal Enthalpies -1058.152087 Eh
Sum of electronic and thermal Free Energies -1058.231371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2094 -2.2907 0.2697 2.6044

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3293 -112.1103 -109.3406 -3.8209 -10.8874 -3.8953

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