GENERAL INFO

Title: 000089117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56006
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 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: -862.084947181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9647 -5.3496 -1.0523 5.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6181 -81.1563 -82.3187 -14.6984 -3.4185 -2.5499

JOB |

Energies

Energy Value Units
SCF Done: -862.084946364 Eh
Zero-point correction 0.224887 Eh
Thermal correction to Energy 0.239842 Eh
Thermal correction to Enthalpy 0.240786 Eh
Thermal correction to Gibbs Free Energy 0.180380 Eh
Sum of electronic and zero-point Energies -861.860060 Eh
Sum of electronic and thermal Energies -861.845105 Eh
Sum of electronic and thermal Enthalpies -861.844161 Eh
Sum of electronic and thermal Free Energies -861.904567 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0241 -5.0420 -2.0461 5.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7482 -82.2180 -80.0496 13.8464 4.7027 1.3484

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