GENERAL INFO

Title: 000268926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164018
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: -1007.78798042 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7820 -0.5784 1.3622 2.3164

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6682 -74.0186 -83.5612 -1.4800 -3.0568 -2.4368

JOB |

Energies

Energy Value Units
SCF Done: -1007.78799429 Eh
Zero-point correction 0.148324 Eh
Thermal correction to Energy 0.160975 Eh
Thermal correction to Enthalpy 0.161920 Eh
Thermal correction to Gibbs Free Energy 0.107352 Eh
Sum of electronic and zero-point Energies -1007.639670 Eh
Sum of electronic and thermal Energies -1007.627019 Eh
Sum of electronic and thermal Enthalpies -1007.626075 Eh
Sum of electronic and thermal Free Energies -1007.680643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4894 1.1556 1.3462 2.3165

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9411 -75.9311 -83.6926 -2.9041 1.9498 3.6764

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