GENERAL INFO

Title: 000238873
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H8O4S2
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: -1405.60533133 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8328 3.9829 -0.0015 4.8876

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6576 -108.7981 -93.4153 1.6518 -0.0068 0.0105

JOB |

Energies

Energy Value Units
SCF Done: -1405.60532997 Eh
Zero-point correction 0.146804 Eh
Thermal correction to Energy 0.162316 Eh
Thermal correction to Enthalpy 0.163260 Eh
Thermal correction to Gibbs Free Energy 0.100929 Eh
Sum of electronic and zero-point Energies -1405.458526 Eh
Sum of electronic and thermal Energies -1405.443014 Eh
Sum of electronic and thermal Enthalpies -1405.442069 Eh
Sum of electronic and thermal Free Energies -1405.504401 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7237 -4.0586 -0.0026 4.8878

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.3013 -108.5908 -93.4153 0.7755 0.0020 -0.0032

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