GENERAL INFO

Title: 000283223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180345
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H18O3S
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: -976.532139350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6837 -5.6932 -0.1806 5.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7809 -93.5333 -97.5703 -9.3719 8.1091 2.3887

JOB |

Energies

Energy Value Units
SCF Done: -976.532183908 Eh
Zero-point correction 0.260609 Eh
Thermal correction to Energy 0.275790 Eh
Thermal correction to Enthalpy 0.276735 Eh
Thermal correction to Gibbs Free Energy 0.219626 Eh
Sum of electronic and zero-point Energies -976.271575 Eh
Sum of electronic and thermal Energies -976.256393 Eh
Sum of electronic and thermal Enthalpies -976.255449 Eh
Sum of electronic and thermal Free Energies -976.312558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3112 5.7245 0.2146 5.7370

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2327 -91.2296 -97.4570 9.6607 -8.3158 1.6899

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