GENERAL INFO

Title: 000034834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 20 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: -866.561762456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0820 1.5000 -0.1855 1.5136

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8541 -91.6214 -92.2540 0.4344 -0.4158 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -866.561794286 Eh
Zero-point correction 0.287060 Eh
Thermal correction to Energy 0.302193 Eh
Thermal correction to Enthalpy 0.303137 Eh
Thermal correction to Gibbs Free Energy 0.247067 Eh
Sum of electronic and zero-point Energies -866.274735 Eh
Sum of electronic and thermal Energies -866.259601 Eh
Sum of electronic and thermal Enthalpies -866.258657 Eh
Sum of electronic and thermal Free Energies -866.314727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 -1.5132 0.0033 1.5132

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8315 -91.3909 -92.2403 0.0031 0.3879 0.0097

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