GENERAL INFO

Title: 000137462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -1466.31982286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7899 0.3375 -1.4802 5.9856

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3848 -82.9159 -81.0103 0.3625 -1.0039 1.2131

JOB |

Energies

Energy Value Units
SCF Done: -1466.31993897 Eh
Zero-point correction 0.156108 Eh
Thermal correction to Energy 0.165838 Eh
Thermal correction to Enthalpy 0.166782 Eh
Thermal correction to Gibbs Free Energy 0.120488 Eh
Sum of electronic and zero-point Energies -1466.163831 Eh
Sum of electronic and thermal Energies -1466.154101 Eh
Sum of electronic and thermal Enthalpies -1466.153157 Eh
Sum of electronic and thermal Free Energies -1466.199451 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8388 0.6235 1.1638 5.9862

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2156 -83.2863 -80.5240 -0.1441 0.1232 -0.6730

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