GENERAL INFO

Title: 000248881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO5S2
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: -1766.58378850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2372 -6.7745 -1.2413 7.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1941 -145.0706 -149.6904 15.9258 -11.6672 -0.1821

JOB |

Energies

Energy Value Units
SCF Done: -1766.58376979 Eh
Zero-point correction 0.245311 Eh
Thermal correction to Energy 0.266611 Eh
Thermal correction to Enthalpy 0.267555 Eh
Thermal correction to Gibbs Free Energy 0.194257 Eh
Sum of electronic and zero-point Energies -1766.338459 Eh
Sum of electronic and thermal Energies -1766.317159 Eh
Sum of electronic and thermal Enthalpies -1766.316215 Eh
Sum of electronic and thermal Free Energies -1766.389512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1787 5.0780 -4.6804 7.2415

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.4555 -144.1889 -147.5846 20.1035 3.3036 -1.7718

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