GENERAL INFO

Title: 000194243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 6 O 5 S 1
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: -1081.53277595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7643 -0.2035 -1.3304 2.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3867 -94.0209 -88.5570 -0.4310 -9.9832 -1.0859

JOB |

Energies

Energy Value Units
SCF Done: -1081.53276508 Eh
Zero-point correction 0.125841 Eh
Thermal correction to Energy 0.139924 Eh
Thermal correction to Enthalpy 0.140868 Eh
Thermal correction to Gibbs Free Energy 0.083326 Eh
Sum of electronic and zero-point Energies -1081.406924 Eh
Sum of electronic and thermal Energies -1081.392842 Eh
Sum of electronic and thermal Enthalpies -1081.391897 Eh
Sum of electronic and thermal Free Energies -1081.449439 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6567 0.2602 1.4533 2.2191

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5302 -94.0367 -89.9123 0.4857 9.8068 -0.6952

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