GENERAL INFO

Title: 000182292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115009
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 O 4 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: -1092.07570454 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7344 -5.1237 -1.5687 5.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7162 -116.6936 -106.3329 6.8395 -0.6653 -1.4341

JOB |

Energies

Energy Value Units
SCF Done: -1092.07559722 Eh
Zero-point correction 0.310471 Eh
Thermal correction to Energy 0.330332 Eh
Thermal correction to Enthalpy 0.331276 Eh
Thermal correction to Gibbs Free Energy 0.259530 Eh
Sum of electronic and zero-point Energies -1091.765126 Eh
Sum of electronic and thermal Energies -1091.745265 Eh
Sum of electronic and thermal Enthalpies -1091.744321 Eh
Sum of electronic and thermal Free Energies -1091.816068 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1880 5.2726 -1.1899 5.4085

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0641 -116.9988 -106.0291 2.9170 1.4177 0.0689

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