GENERAL INFO

Title: 000210726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H12N4OS
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: -1193.74735467 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7963 -2.3694 1.0158 7.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.8053 -110.9570 -118.9102 7.8865 -3.3716 7.2447

JOB |

Energies

Energy Value Units
SCF Done: -1193.74737443 Eh
Zero-point correction 0.231649 Eh
Thermal correction to Energy 0.248371 Eh
Thermal correction to Enthalpy 0.249315 Eh
Thermal correction to Gibbs Free Energy 0.186526 Eh
Sum of electronic and zero-point Energies -1193.515726 Eh
Sum of electronic and thermal Energies -1193.499004 Eh
Sum of electronic and thermal Enthalpies -1193.498059 Eh
Sum of electronic and thermal Free Energies -1193.560848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8002 2.2972 1.1477 7.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1591 -109.5269 -119.7810 6.7243 3.9828 -6.6384

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