GENERAL INFO

Title: 000267895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N5S
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: -1133.36782430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6812 1.3303 -0.9533 5.9122

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.9499 -107.7155 -111.6830 0.9056 -5.9814 5.4006

JOB |

Energies

Energy Value Units
SCF Done: -1133.36775988 Eh
Zero-point correction 0.190922 Eh
Thermal correction to Energy 0.204790 Eh
Thermal correction to Enthalpy 0.205734 Eh
Thermal correction to Gibbs Free Energy 0.147862 Eh
Sum of electronic and zero-point Energies -1133.176838 Eh
Sum of electronic and thermal Energies -1133.162970 Eh
Sum of electronic and thermal Enthalpies -1133.162026 Eh
Sum of electronic and thermal Free Energies -1133.219898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7985 1.1494 -0.0306 5.9114

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7627 -115.8207 -103.6452 7.1952 0.1170 0.0850

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