GENERAL INFO

Title: 000273171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2S
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -939.603588396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1929 -0.5289 0.8094 1.5356

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8373 -80.2808 -92.9480 1.8637 0.8979 -1.8308

JOB |

Energies

Energy Value Units
SCF Done: -939.603588339 Eh
Zero-point correction 0.265063 Eh
Thermal correction to Energy 0.280030 Eh
Thermal correction to Enthalpy 0.280974 Eh
Thermal correction to Gibbs Free Energy 0.221740 Eh
Sum of electronic and zero-point Energies -939.338525 Eh
Sum of electronic and thermal Energies -939.323559 Eh
Sum of electronic and thermal Enthalpies -939.322615 Eh
Sum of electronic and thermal Free Energies -939.381849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3069 0.0227 0.8054 1.5353

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8715 -82.5283 -91.9094 1.5824 -0.2508 -3.4618

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