GENERAL INFO

Title: 000216385
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126581
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16O6S
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: -1429.23675713 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4529 -4.6473 1.2536 5.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2271 -134.5995 -145.7199 24.5449 -3.9762 4.4322

JOB |

Energies

Energy Value Units
SCF Done: -1429.23659754 Eh
Zero-point correction 0.286789 Eh
Thermal correction to Energy 0.306652 Eh
Thermal correction to Enthalpy 0.307596 Eh
Thermal correction to Gibbs Free Energy 0.238736 Eh
Sum of electronic and zero-point Energies -1428.949809 Eh
Sum of electronic and thermal Energies -1428.929946 Eh
Sum of electronic and thermal Enthalpies -1428.929001 Eh
Sum of electronic and thermal Free Energies -1428.997862 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4779 -4.7666 0.6120 5.0279

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.8783 -136.0484 -144.1843 26.7056 -1.1255 5.2268

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