GENERAL INFO

Title: 000225686
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N3O3S
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: -1364.66235486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4450 0.9933 -1.1683 2.8861

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8024 -137.6392 -125.5666 18.0363 0.8649 8.7693

JOB |

Energies

Energy Value Units
SCF Done: -1364.66236670 Eh
Zero-point correction 0.230280 Eh
Thermal correction to Energy 0.249560 Eh
Thermal correction to Enthalpy 0.250505 Eh
Thermal correction to Gibbs Free Energy 0.180166 Eh
Sum of electronic and zero-point Energies -1364.432087 Eh
Sum of electronic and thermal Energies -1364.412806 Eh
Sum of electronic and thermal Enthalpies -1364.411862 Eh
Sum of electronic and thermal Free Energies -1364.482201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4931 0.3992 1.3977 2.8859

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6470 -121.5011 -140.7834 -11.5137 13.0937 1.9357

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