GENERAL INFO

Title: 000137173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -1057.34261800 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2190 0.0640 1.5858 2.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8362 -97.0259 -111.4556 6.0171 -6.0602 1.2298

JOB |

Energies

Energy Value Units
SCF Done: -1057.34260197 Eh
Zero-point correction 0.351062 Eh
Thermal correction to Energy 0.369007 Eh
Thermal correction to Enthalpy 0.369951 Eh
Thermal correction to Gibbs Free Energy 0.304485 Eh
Sum of electronic and zero-point Energies -1056.991540 Eh
Sum of electronic and thermal Energies -1056.973595 Eh
Sum of electronic and thermal Enthalpies -1056.972651 Eh
Sum of electronic and thermal Free Energies -1057.038116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2259 -0.1400 -1.5756 2.0013

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3681 -97.7533 -111.5817 -7.0286 6.4452 1.6506

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