GENERAL INFO

Title: 000139769
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108385
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 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: -709.589413127 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -1.3294 0.0001 1.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8201 -61.6504 -65.2229 0.0004 -0.1972 0.0002

JOB |

Energies

Energy Value Units
SCF Done: -709.589414116 Eh
Zero-point correction 0.174365 Eh
Thermal correction to Energy 0.185754 Eh
Thermal correction to Enthalpy 0.186698 Eh
Thermal correction to Gibbs Free Energy 0.136647 Eh
Sum of electronic and zero-point Energies -709.415049 Eh
Sum of electronic and thermal Energies -709.403660 Eh
Sum of electronic and thermal Enthalpies -709.402716 Eh
Sum of electronic and thermal Free Energies -709.452767 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -1.3294 0.0001 1.3294

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8163 -61.1793 -65.2266 0.0000 -0.0018 -0.0002

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