GENERAL INFO

Title: 000200712
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120061
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 20 O 8 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: -2055.66176470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.4637 2.1388 -0.4857 11.6716

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.7295 -188.1895 -178.6348 -3.8301 9.5592 10.7900

JOB |

Energies

Energy Value Units
SCF Done: -2055.66166977 Eh
Zero-point correction 0.347863 Eh
Thermal correction to Energy 0.375777 Eh
Thermal correction to Enthalpy 0.376721 Eh
Thermal correction to Gibbs Free Energy 0.286533 Eh
Sum of electronic and zero-point Energies -2055.313806 Eh
Sum of electronic and thermal Energies -2055.285893 Eh
Sum of electronic and thermal Enthalpies -2055.284949 Eh
Sum of electronic and thermal Free Energies -2055.375136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.8726 8.5741 -0.8377 11.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-175.5391 -173.4997 -177.6804 14.7523 3.3463 -14.3395

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