GENERAL INFO

Title: 000270768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO5S2
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: -1728.47462063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0480 -0.2294 -2.2605 2.2726

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6104 -155.4628 -126.1424 8.1368 3.7756 -0.7705

JOB |

Energies

Energy Value Units
SCF Done: -1728.47465861 Eh
Zero-point correction 0.236113 Eh
Thermal correction to Energy 0.258538 Eh
Thermal correction to Enthalpy 0.259482 Eh
Thermal correction to Gibbs Free Energy 0.182128 Eh
Sum of electronic and zero-point Energies -1728.238546 Eh
Sum of electronic and thermal Energies -1728.216121 Eh
Sum of electronic and thermal Enthalpies -1728.215177 Eh
Sum of electronic and thermal Free Energies -1728.292531 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2458 2.1308 0.7508 2.2725

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4124 -133.7184 -147.8681 -5.9852 10.5013 11.5358

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