GENERAL INFO

Title: 000190224
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 O 4 S 2
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: -1487.86127777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9871 -4.0355 -0.7504 5.7224

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4506 -107.7550 -115.8686 -7.2245 -6.6051 -0.2222

JOB |

Energies

Energy Value Units
SCF Done: -1487.86128924 Eh
Zero-point correction 0.269659 Eh
Thermal correction to Energy 0.290559 Eh
Thermal correction to Enthalpy 0.291503 Eh
Thermal correction to Gibbs Free Energy 0.214793 Eh
Sum of electronic and zero-point Energies -1487.591630 Eh
Sum of electronic and thermal Energies -1487.570730 Eh
Sum of electronic and thermal Enthalpies -1487.569786 Eh
Sum of electronic and thermal Free Energies -1487.646496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6227 4.9504 1.1682 5.7228

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0859 -110.8730 -117.4708 5.3133 4.6444 -2.9167

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