GENERAL INFO

Title: 000267507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165149
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: -1309.56813425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0848 1.6544 -2.0838 2.8733

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1931 -134.3728 -118.5368 -9.1481 -9.7312 -17.9972

JOB |

Energies

Energy Value Units
SCF Done: -1309.56811190 Eh
Zero-point correction 0.227214 Eh
Thermal correction to Energy 0.246778 Eh
Thermal correction to Enthalpy 0.247723 Eh
Thermal correction to Gibbs Free Energy 0.177222 Eh
Sum of electronic and zero-point Energies -1309.340898 Eh
Sum of electronic and thermal Energies -1309.321334 Eh
Sum of electronic and thermal Enthalpies -1309.320389 Eh
Sum of electronic and thermal Free Energies -1309.390890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7055 -2.4657 -1.2958 2.8734

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1042 -117.2524 -131.5258 -5.5664 14.6382 18.3198

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