GENERAL INFO

Title: 000059223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 O 1 S 2
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: -1298.07324539 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6288 1.0911 -0.2903 1.2924

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6206 -88.3976 -107.0977 5.4880 1.1556 -0.8568

JOB |

Energies

Energy Value Units
SCF Done: -1298.07323376 Eh
Zero-point correction 0.222851 Eh
Thermal correction to Energy 0.237500 Eh
Thermal correction to Enthalpy 0.238444 Eh
Thermal correction to Gibbs Free Energy 0.179694 Eh
Sum of electronic and zero-point Energies -1297.850383 Eh
Sum of electronic and thermal Energies -1297.835734 Eh
Sum of electronic and thermal Enthalpies -1297.834790 Eh
Sum of electronic and thermal Free Energies -1297.893540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6441 -1.0230 0.4565 1.2923

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3133 -89.1317 -106.4154 -6.2687 -0.3806 -3.5058

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