GENERAL INFO

Title: 000284474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O2S
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: -1014.35514695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6604 -0.5757 -4.5820 4.6650

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6700 -97.7893 -99.6821 -0.2496 -7.4753 -1.5934

JOB |

Energies

Energy Value Units
SCF Done: -1014.35514121 Eh
Zero-point correction 0.252280 Eh
Thermal correction to Energy 0.267484 Eh
Thermal correction to Enthalpy 0.268429 Eh
Thermal correction to Gibbs Free Energy 0.207198 Eh
Sum of electronic and zero-point Energies -1014.102861 Eh
Sum of electronic and thermal Energies -1014.087657 Eh
Sum of electronic and thermal Enthalpies -1014.086713 Eh
Sum of electronic and thermal Free Energies -1014.147944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7682 -0.3174 4.5906 4.6652

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6700 -97.5235 -100.0488 0.0519 -5.9275 0.7285

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