GENERAL INFO

Title: 000018315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15634
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 O 2 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: -2212.00647281 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0025 0.0001 0.0010 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1290 -138.9495 -164.6676 0.2183 -27.5931 -0.1863

JOB |

Energies

Energy Value Units
SCF Done: -2212.00639268 Eh
Zero-point correction 0.321566 Eh
Thermal correction to Energy 0.346166 Eh
Thermal correction to Enthalpy 0.347110 Eh
Thermal correction to Gibbs Free Energy 0.259642 Eh
Sum of electronic and zero-point Energies -2211.684827 Eh
Sum of electronic and thermal Energies -2211.660227 Eh
Sum of electronic and thermal Enthalpies -2211.659283 Eh
Sum of electronic and thermal Free Energies -2211.746751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0025 -0.0008 -0.0001 0.0027

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6842 -161.1135 -138.9507 -31.2740 0.0112 -0.0018

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