GENERAL INFO

Title: 000268908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164046
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: -976.440984597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4893 3.0756 -0.0062 3.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.1159 -96.7634 -92.9841 6.1695 -0.0165 0.0196

JOB |

Energies

Energy Value Units
SCF Done: -976.440990337 Eh
Zero-point correction 0.245118 Eh
Thermal correction to Energy 0.260538 Eh
Thermal correction to Enthalpy 0.261482 Eh
Thermal correction to Gibbs Free Energy 0.200457 Eh
Sum of electronic and zero-point Energies -976.195873 Eh
Sum of electronic and thermal Energies -976.180452 Eh
Sum of electronic and thermal Enthalpies -976.179508 Eh
Sum of electronic and thermal Free Energies -976.240533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4194 -3.0859 -0.0020 3.1143

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4764 -95.9464 -92.9840 -6.6304 0.0203 0.0076

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