GENERAL INFO

Title: 000255562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H12N4
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: -682.527072355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.1684 0.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4248 -122.7525 -90.4050 -0.0019 -0.0004 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -682.527072355 Eh
Zero-point correction 0.221629 Eh
Thermal correction to Energy 0.233417 Eh
Thermal correction to Enthalpy 0.234361 Eh
Thermal correction to Gibbs Free Energy 0.184199 Eh
Sum of electronic and zero-point Energies -682.305444 Eh
Sum of electronic and thermal Energies -682.293655 Eh
Sum of electronic and thermal Enthalpies -682.292711 Eh
Sum of electronic and thermal Free Energies -682.342873 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.1684 0.1684

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.4248 -122.7525 -90.4004 0.0000 -0.0004 -0.0043

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