GENERAL INFO

Title: 000220902
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N4S3
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: -1989.49873655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6337 6.6249 -0.5483 7.5759

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7155 -124.7307 -151.9064 9.8894 -0.2578 -13.8081

JOB |

Energies

Energy Value Units
SCF Done: -1989.49871447 Eh
Zero-point correction 0.221280 Eh
Thermal correction to Energy 0.239539 Eh
Thermal correction to Enthalpy 0.240484 Eh
Thermal correction to Gibbs Free Energy 0.171743 Eh
Sum of electronic and zero-point Energies -1989.277435 Eh
Sum of electronic and thermal Energies -1989.259175 Eh
Sum of electronic and thermal Enthalpies -1989.258231 Eh
Sum of electronic and thermal Free Energies -1989.326972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1392 -2.2885 -1.0841 7.5750

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5051 -140.4861 -155.6977 9.7544 9.8530 2.4460

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