GENERAL INFO

Title: 000055306
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 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: -1504.34533053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9420 0.6285 0.0212 1.1326

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9162 -82.6529 -96.1204 3.0132 -0.7129 -1.1946

JOB |

Energies

Energy Value Units
SCF Done: -1504.34525713 Eh
Zero-point correction 0.158044 Eh
Thermal correction to Energy 0.169506 Eh
Thermal correction to Enthalpy 0.170451 Eh
Thermal correction to Gibbs Free Energy 0.119594 Eh
Sum of electronic and zero-point Energies -1504.187213 Eh
Sum of electronic and thermal Energies -1504.175751 Eh
Sum of electronic and thermal Enthalpies -1504.174807 Eh
Sum of electronic and thermal Free Energies -1504.225663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9581 0.5811 -0.1654 1.1327

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5058 -82.3652 -96.0190 -3.4465 -0.4459 -1.6128

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