GENERAL INFO

Title: 000262725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12O2S2
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: -1181.75945487 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5156 2.3461 -2.6498 3.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8234 -77.9783 -71.4039 4.1186 3.3506 -0.0410

JOB |

Energies

Energy Value Units
SCF Done: -1181.75946502 Eh
Zero-point correction 0.173110 Eh
Thermal correction to Energy 0.186961 Eh
Thermal correction to Enthalpy 0.187905 Eh
Thermal correction to Gibbs Free Energy 0.130528 Eh
Sum of electronic and zero-point Energies -1181.586355 Eh
Sum of electronic and thermal Energies -1181.572504 Eh
Sum of electronic and thermal Enthalpies -1181.571560 Eh
Sum of electronic and thermal Free Energies -1181.628937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8867 3.3219 -0.9854 3.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8319 -70.2646 -77.1655 1.4879 5.8321 1.9540

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