GENERAL INFO

Title: 000136905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/69204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 S 1
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: -786.893700733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0210 -0.6464 -1.7938 1.9068

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.6193 -72.6981 -76.2319 3.4503 1.7369 -5.9475

JOB |

Energies

Energy Value Units
SCF Done: -786.893721450 Eh
Zero-point correction 0.210715 Eh
Thermal correction to Energy 0.222648 Eh
Thermal correction to Enthalpy 0.223592 Eh
Thermal correction to Gibbs Free Energy 0.170307 Eh
Sum of electronic and zero-point Energies -786.683006 Eh
Sum of electronic and thermal Energies -786.671073 Eh
Sum of electronic and thermal Enthalpies -786.670129 Eh
Sum of electronic and thermal Free Energies -786.723414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0157 0.7885 1.7361 1.9069

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8888 -73.1813 -75.0897 -3.8289 -1.9333 -5.9233

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