GENERAL INFO

Title: 000268689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164227
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N2O3S
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: -1196.68040673 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9687 -3.3522 -0.8575 4.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6075 -122.6088 -112.8321 -1.5009 -3.9058 -1.9458

JOB |

Energies

Energy Value Units
SCF Done: -1196.68033183 Eh
Zero-point correction 0.225171 Eh
Thermal correction to Energy 0.241656 Eh
Thermal correction to Enthalpy 0.242600 Eh
Thermal correction to Gibbs Free Energy 0.177171 Eh
Sum of electronic and zero-point Energies -1196.455161 Eh
Sum of electronic and thermal Energies -1196.438676 Eh
Sum of electronic and thermal Enthalpies -1196.437732 Eh
Sum of electronic and thermal Free Energies -1196.503161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3469 -3.0847 0.2623 4.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.8573 -123.9568 -112.6281 2.6227 -2.5126 0.3495

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