GENERAL INFO

Title: 000262094
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168710
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO4S2
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: -1653.66451181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2223 -0.5470 2.0942 2.1759

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5967 -160.4737 -135.3827 -14.6001 7.4853 20.7278

JOB |

Energies

Energy Value Units
SCF Done: -1653.66449398 Eh
Zero-point correction 0.238204 Eh
Thermal correction to Energy 0.258399 Eh
Thermal correction to Enthalpy 0.259343 Eh
Thermal correction to Gibbs Free Energy 0.186738 Eh
Sum of electronic and zero-point Energies -1653.426290 Eh
Sum of electronic and thermal Energies -1653.406095 Eh
Sum of electronic and thermal Enthalpies -1653.405151 Eh
Sum of electronic and thermal Free Energies -1653.477756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4684 0.6847 -2.0115 2.1758

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6381 -161.1821 -128.1995 -23.6178 0.8105 17.0456

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