GENERAL INFO

Title: 000220380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8O4S
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: -1007.64028681 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7277 2.8510 -4.4294 6.4532

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9704 -86.1825 -83.5705 -3.2107 -14.3079 3.5802

JOB |

Energies

Energy Value Units
SCF Done: -1007.64029369 Eh
Zero-point correction 0.146334 Eh
Thermal correction to Energy 0.159465 Eh
Thermal correction to Enthalpy 0.160409 Eh
Thermal correction to Gibbs Free Energy 0.105794 Eh
Sum of electronic and zero-point Energies -1007.493960 Eh
Sum of electronic and thermal Energies -1007.480829 Eh
Sum of electronic and thermal Enthalpies -1007.479884 Eh
Sum of electronic and thermal Free Energies -1007.534500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5851 2.9000 4.5143 6.4531

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5189 -85.7737 -84.2525 4.3557 -12.9954 -3.5735

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