GENERAL INFO

Title: 000235027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10O3S2
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: -1331.65582506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6906 -2.5429 2.0396 4.9241

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7945 -103.0612 -96.2585 11.7613 -2.4107 8.0949

JOB |

Energies

Energy Value Units
SCF Done: -1331.65581669 Eh
Zero-point correction 0.166149 Eh
Thermal correction to Energy 0.180555 Eh
Thermal correction to Enthalpy 0.181499 Eh
Thermal correction to Gibbs Free Energy 0.122232 Eh
Sum of electronic and zero-point Energies -1331.489668 Eh
Sum of electronic and thermal Energies -1331.475262 Eh
Sum of electronic and thermal Enthalpies -1331.474317 Eh
Sum of electronic and thermal Free Energies -1331.533585 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7806 3.1087 -0.5364 4.9238

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7162 -105.2288 -93.4512 10.8632 -6.7699 6.0362

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