GENERAL INFO

Title: 000247646
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8O2S2
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: -1103.11135173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6216 2.8134 -1.3102 6.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5570 -60.3899 -68.7067 -2.0432 0.9648 -1.7513

JOB |

Energies

Energy Value Units
SCF Done: -1103.11138737 Eh
Zero-point correction 0.119354 Eh
Thermal correction to Energy 0.128481 Eh
Thermal correction to Enthalpy 0.129425 Eh
Thermal correction to Gibbs Free Energy 0.085226 Eh
Sum of electronic and zero-point Energies -1102.992034 Eh
Sum of electronic and thermal Energies -1102.982906 Eh
Sum of electronic and thermal Enthalpies -1102.981962 Eh
Sum of electronic and thermal Free Energies -1103.026161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3928 3.0406 -1.7049 6.4214

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5535 -60.7811 -67.5582 -1.1501 1.7171 -3.5077

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