GENERAL INFO

Title: 000116844
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 S 4
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: -2064.14603640 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 1.2873 -0.0013 1.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.4854 -137.7185 -135.5996 -0.0015 -3.7227 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -2064.14599258 Eh
Zero-point correction 0.358372 Eh
Thermal correction to Energy 0.382480 Eh
Thermal correction to Enthalpy 0.383424 Eh
Thermal correction to Gibbs Free Energy 0.297928 Eh
Sum of electronic and zero-point Energies -2063.787621 Eh
Sum of electronic and thermal Energies -2063.763512 Eh
Sum of electronic and thermal Enthalpies -2063.762568 Eh
Sum of electronic and thermal Free Energies -2063.848064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0006 1.2873 -0.0004 1.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6065 -136.7626 -135.4791 0.0018 -4.1360 0.0016

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