GENERAL INFO

Title: 000055977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36768
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 4 O 3 S 2
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: -1328.16765634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6226 1.1896 0.1554 8.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6415 -87.1233 -87.1252 -5.8408 2.0727 7.9115

JOB |

Energies

Energy Value Units
SCF Done: -1328.16766705 Eh
Zero-point correction 0.097816 Eh
Thermal correction to Energy 0.109430 Eh
Thermal correction to Enthalpy 0.110374 Eh
Thermal correction to Gibbs Free Energy 0.059649 Eh
Sum of electronic and zero-point Energies -1328.069851 Eh
Sum of electronic and thermal Energies -1328.058237 Eh
Sum of electronic and thermal Enthalpies -1328.057293 Eh
Sum of electronic and thermal Free Energies -1328.108018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.6708 4.1110 0.2205 8.7057

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5580 -82.4825 -87.4220 2.4567 -6.6982 -4.7891

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