GENERAL INFO

Title: 000236591
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136289
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: -1007.78751323 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5786 1.5639 -2.3826 2.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.3308 -71.5178 -88.0372 5.4173 -1.6407 0.5845

JOB |

Energies

Energy Value Units
SCF Done: -1007.78750793 Eh
Zero-point correction 0.148073 Eh
Thermal correction to Energy 0.160939 Eh
Thermal correction to Enthalpy 0.161884 Eh
Thermal correction to Gibbs Free Energy 0.105658 Eh
Sum of electronic and zero-point Energies -1007.639435 Eh
Sum of electronic and thermal Energies -1007.626569 Eh
Sum of electronic and thermal Enthalpies -1007.625624 Eh
Sum of electronic and thermal Free Energies -1007.681850 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5694 2.2374 1.7684 2.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6836 -72.7731 -85.9974 -5.5232 0.1344 -5.4858

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