GENERAL INFO

Title: 000153090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98403
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 12 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: -1788.58181905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7824 2.4499 0.0444 7.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.6458 -150.1617 -157.9937 10.1698 18.8503 -5.3882

JOB |

Energies

Energy Value Units
SCF Done: -1788.58184101 Eh
Zero-point correction 0.249951 Eh
Thermal correction to Energy 0.271063 Eh
Thermal correction to Enthalpy 0.272007 Eh
Thermal correction to Gibbs Free Energy 0.198944 Eh
Sum of electronic and zero-point Energies -1788.331890 Eh
Sum of electronic and thermal Energies -1788.310778 Eh
Sum of electronic and thermal Enthalpies -1788.309834 Eh
Sum of electronic and thermal Free Energies -1788.382897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8671 -2.1979 -0.1469 7.2118

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8329 -149.9946 -156.9879 10.5254 -19.2407 4.9140

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