GENERAL INFO

Title: 000284382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO5S2
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: -1805.85570986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4460 4.4891 0.1545 7.8567

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.1935 -135.0691 -164.5293 -15.0203 20.6910 7.6710

JOB |

Energies

Energy Value Units
SCF Done: -1805.85562751 Eh
Zero-point correction 0.273942 Eh
Thermal correction to Energy 0.296859 Eh
Thermal correction to Enthalpy 0.297803 Eh
Thermal correction to Gibbs Free Energy 0.219149 Eh
Sum of electronic and zero-point Energies -1805.581685 Eh
Sum of electronic and thermal Energies -1805.558769 Eh
Sum of electronic and thermal Enthalpies -1805.557824 Eh
Sum of electronic and thermal Free Energies -1805.636479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0246 2.9848 1.8674 7.8576

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.1002 -132.8340 -155.5129 -15.2702 18.7807 8.5940

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