GENERAL INFO

Title: 000284520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179859
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14O3S
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: -1050.24377956 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5799 7.2589 -0.3631 7.4377

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6285 -99.0743 -100.1818 -14.5674 6.2184 -3.0791

JOB |

Energies

Energy Value Units
SCF Done: -1050.24377424 Eh
Zero-point correction 0.228923 Eh
Thermal correction to Energy 0.243363 Eh
Thermal correction to Enthalpy 0.244307 Eh
Thermal correction to Gibbs Free Energy 0.186822 Eh
Sum of electronic and zero-point Energies -1050.014851 Eh
Sum of electronic and thermal Energies -1050.000411 Eh
Sum of electronic and thermal Enthalpies -1049.999467 Eh
Sum of electronic and thermal Free Energies -1050.056953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7819 7.2134 -0.3344 7.4378

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7488 -97.6770 -99.5533 -11.9259 6.1558 -4.1872

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