GENERAL INFO

Title: 000220257
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8O4S2
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: -1519.75627293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3091 3.7968 -4.8107 6.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9418 -122.0086 -115.0158 -15.3634 -2.7683 5.1187

JOB |

Energies

Energy Value Units
SCF Done: -1519.75627130 Eh
Zero-point correction 0.165241 Eh
Thermal correction to Energy 0.181285 Eh
Thermal correction to Enthalpy 0.182229 Eh
Thermal correction to Gibbs Free Energy 0.119467 Eh
Sum of electronic and zero-point Energies -1519.591030 Eh
Sum of electronic and thermal Energies -1519.574987 Eh
Sum of electronic and thermal Enthalpies -1519.574042 Eh
Sum of electronic and thermal Free Energies -1519.636804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2016 -4.0333 -4.6198 6.1360

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9881 -120.7138 -113.3072 -16.7064 2.8605 -4.0401

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