GENERAL INFO

Title: 000289146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O2S
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: -976.361159939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5732 -1.4832 -2.8467 4.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8551 -92.2245 -95.3537 2.0671 1.2577 -3.4244

JOB |

Energies

Energy Value Units
SCF Done: -976.361143290 Eh
Zero-point correction 0.242349 Eh
Thermal correction to Energy 0.258735 Eh
Thermal correction to Enthalpy 0.259679 Eh
Thermal correction to Gibbs Free Energy 0.197706 Eh
Sum of electronic and zero-point Energies -976.118794 Eh
Sum of electronic and thermal Energies -976.102409 Eh
Sum of electronic and thermal Enthalpies -976.101464 Eh
Sum of electronic and thermal Free Energies -976.163437 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9104 2.8962 0.2593 4.1141

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5355 -95.8753 -90.0136 -2.3061 0.4847 0.4849

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