GENERAL INFO

Title: 000152223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -937.419072336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0476 3.9119 0.9731 4.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.1784 -82.3715 -81.6759 10.4968 0.5398 -1.8657

JOB |

Energies

Energy Value Units
SCF Done: -937.419084999 Eh
Zero-point correction 0.231864 Eh
Thermal correction to Energy 0.247706 Eh
Thermal correction to Enthalpy 0.248650 Eh
Thermal correction to Gibbs Free Energy 0.184656 Eh
Sum of electronic and zero-point Energies -937.187221 Eh
Sum of electronic and thermal Energies -937.171379 Eh
Sum of electronic and thermal Enthalpies -937.170435 Eh
Sum of electronic and thermal Free Energies -937.234429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0913 3.9301 0.8432 4.1651

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5765 -81.7502 -81.5636 10.8702 0.3599 -1.6519

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