GENERAL INFO

Title: 000292069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N3O2S
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: -1175.57519038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.5853 3.3806 0.1867 8.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0058 -109.5768 -116.5326 5.9333 1.6124 0.5373

JOB |

Energies

Energy Value Units
SCF Done: -1175.57518445 Eh
Zero-point correction 0.212491 Eh
Thermal correction to Energy 0.229122 Eh
Thermal correction to Enthalpy 0.230066 Eh
Thermal correction to Gibbs Free Energy 0.164273 Eh
Sum of electronic and zero-point Energies -1175.362694 Eh
Sum of electronic and thermal Energies -1175.346062 Eh
Sum of electronic and thermal Enthalpies -1175.345118 Eh
Sum of electronic and thermal Free Energies -1175.410911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4325 -3.7079 0.0591 8.3063

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7385 -110.7935 -116.6008 -4.4763 0.1346 0.1946

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