GENERAL INFO

Title: 000237171
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144697
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10O3S2
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: -1255.70622037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0039 2.0863 -1.3390 2.4790

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2685 -86.1142 -83.7776 9.3211 -6.0499 6.1444

JOB |

Energies

Energy Value Units
SCF Done: -1255.70618987 Eh
Zero-point correction 0.154643 Eh
Thermal correction to Energy 0.168437 Eh
Thermal correction to Enthalpy 0.169381 Eh
Thermal correction to Gibbs Free Energy 0.111110 Eh
Sum of electronic and zero-point Energies -1255.551547 Eh
Sum of electronic and thermal Energies -1255.537753 Eh
Sum of electronic and thermal Enthalpies -1255.536809 Eh
Sum of electronic and thermal Free Energies -1255.595080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1767 -2.4589 -0.2576 2.4787

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8696 -92.0572 -78.8889 -8.9976 -0.6652 -0.7957

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