GENERAL INFO

Title: 000149427
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 O 3 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: -899.201669938 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7403 -2.7246 -1.7750 3.6882

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3037 -74.7346 -81.4063 11.9497 6.2338 3.5577

JOB |

Energies

Energy Value Units
SCF Done: -899.201660140 Eh
Zero-point correction 0.222570 Eh
Thermal correction to Energy 0.237865 Eh
Thermal correction to Enthalpy 0.238810 Eh
Thermal correction to Gibbs Free Energy 0.180299 Eh
Sum of electronic and zero-point Energies -898.979090 Eh
Sum of electronic and thermal Energies -898.963795 Eh
Sum of electronic and thermal Enthalpies -898.962851 Eh
Sum of electronic and thermal Free Energies -899.021361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6654 -2.9014 -1.5526 3.6881

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9630 -75.1736 -81.6327 11.6723 5.4715 3.1403

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