GENERAL INFO

Title: 000009264
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 6 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: -1311.68555070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 -0.0008 -2.6255 2.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5690 -58.5817 -60.2338 0.0003 0.0034 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -1311.68557104 Eh
Zero-point correction 0.085820 Eh
Thermal correction to Energy 0.092747 Eh
Thermal correction to Enthalpy 0.093691 Eh
Thermal correction to Gibbs Free Energy 0.054228 Eh
Sum of electronic and zero-point Energies -1311.599751 Eh
Sum of electronic and thermal Energies -1311.592824 Eh
Sum of electronic and thermal Enthalpies -1311.591880 Eh
Sum of electronic and thermal Free Energies -1311.631343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0003 0.0008 2.6255 2.6255

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.5687 -58.5813 -59.7689 -0.0009 0.0037 -0.0051

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