GENERAL INFO

Title: 000242412
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16O4S
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: -1164.65157954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9391 2.3648 -3.0488 5.5140

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3737 -104.6819 -116.4939 -6.5751 2.9068 9.0460

JOB |

Energies

Energy Value Units
SCF Done: -1164.65157259 Eh
Zero-point correction 0.257904 Eh
Thermal correction to Energy 0.276652 Eh
Thermal correction to Enthalpy 0.277596 Eh
Thermal correction to Gibbs Free Energy 0.207327 Eh
Sum of electronic and zero-point Energies -1164.393668 Eh
Sum of electronic and thermal Energies -1164.374920 Eh
Sum of electronic and thermal Enthalpies -1164.373976 Eh
Sum of electronic and thermal Free Energies -1164.444245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8217 -2.4726 -3.1120 5.5139

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5430 -103.9590 -115.3341 -5.6903 -1.4340 -8.8246

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