GENERAL INFO

Title: 000156289
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95668
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: -862.283838982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5265 1.8531 -0.9001 2.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2086 -81.4080 -73.2242 -3.1475 -5.7798 2.0053

JOB |

Energies

Energy Value Units
SCF Done: -862.283835226 Eh
Zero-point correction 0.226866 Eh
Thermal correction to Energy 0.241169 Eh
Thermal correction to Enthalpy 0.242113 Eh
Thermal correction to Gibbs Free Energy 0.183034 Eh
Sum of electronic and zero-point Energies -862.056969 Eh
Sum of electronic and thermal Energies -862.042666 Eh
Sum of electronic and thermal Enthalpies -862.041722 Eh
Sum of electronic and thermal Free Energies -862.100801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5663 -1.8068 0.9255 2.5641

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.1064 -81.4319 -73.2869 4.6324 5.2515 1.9329

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