GENERAL INFO

Title: 000183827
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113081
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: -937.398025349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5596 1.5995 -2.5350 3.0492

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9947 -89.5700 -78.2931 -9.5411 -4.1499 -2.4794

JOB |

Energies

Energy Value Units
SCF Done: -937.397973992 Eh
Zero-point correction 0.231123 Eh
Thermal correction to Energy 0.247094 Eh
Thermal correction to Enthalpy 0.248039 Eh
Thermal correction to Gibbs Free Energy 0.185000 Eh
Sum of electronic and zero-point Energies -937.166851 Eh
Sum of electronic and thermal Energies -937.150880 Eh
Sum of electronic and thermal Enthalpies -937.149935 Eh
Sum of electronic and thermal Free Energies -937.212974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5375 -1.4260 2.6408 3.0489

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7821 -88.9705 -77.9600 10.0276 4.0177 -1.4500

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