GENERAL INFO

Title: 000293081
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N2O4S
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: -1309.57445477 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6038 4.1077 2.0000 5.2586

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5334 -142.1998 -118.1535 -24.3264 0.8033 -6.3782

JOB |

Energies

Energy Value Units
SCF Done: -1309.57441263 Eh
Zero-point correction 0.228162 Eh
Thermal correction to Energy 0.247555 Eh
Thermal correction to Enthalpy 0.248499 Eh
Thermal correction to Gibbs Free Energy 0.176455 Eh
Sum of electronic and zero-point Energies -1309.346250 Eh
Sum of electronic and thermal Energies -1309.326858 Eh
Sum of electronic and thermal Enthalpies -1309.325914 Eh
Sum of electronic and thermal Free Energies -1309.397957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7016 -4.0182 -2.0512 5.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7720 -142.7017 -118.1258 24.7257 -1.4263 -5.4268

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