GENERAL INFO

Title: 000281338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N6O2S
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: -1414.83559722 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1275 -1.6602 -5.0676 6.1821

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.0822 -129.9523 -149.4703 -28.1683 -7.3854 -5.9842

JOB |

Energies

Energy Value Units
SCF Done: -1414.83560673 Eh
Zero-point correction 0.220679 Eh
Thermal correction to Energy 0.242380 Eh
Thermal correction to Enthalpy 0.243324 Eh
Thermal correction to Gibbs Free Energy 0.165552 Eh
Sum of electronic and zero-point Energies -1414.614927 Eh
Sum of electronic and thermal Energies -1414.593226 Eh
Sum of electronic and thermal Enthalpies -1414.592282 Eh
Sum of electronic and thermal Free Energies -1414.670055 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3213 1.8847 -3.9987 6.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6485 -148.2478 -144.8082 -32.6049 0.2712 13.4394

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