GENERAL INFO

Title: 000032033
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19805
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 S 3
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: -1350.94753398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8669 0.0000 0.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0726 -70.7028 -65.2992 0.0001 2.6885 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -1350.94760601 Eh
Zero-point correction 0.112969 Eh
Thermal correction to Energy 0.121734 Eh
Thermal correction to Enthalpy 0.122679 Eh
Thermal correction to Gibbs Free Energy 0.079228 Eh
Sum of electronic and zero-point Energies -1350.834637 Eh
Sum of electronic and thermal Energies -1350.825872 Eh
Sum of electronic and thermal Enthalpies -1350.824928 Eh
Sum of electronic and thermal Free Energies -1350.868378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.8669 0.0000 0.8669

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7803 -70.5453 -65.5916 -0.0001 2.2432 0.0000

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