GENERAL INFO

Title: 000218734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H12N4
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: -454.211704624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1903 1.7010 -0.1782 3.6198

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6390 -56.8896 -62.8128 0.4082 6.8286 4.6907

JOB |

Energies

Energy Value Units
SCF Done: -454.211741248 Eh
Zero-point correction 0.183179 Eh
Thermal correction to Energy 0.195214 Eh
Thermal correction to Enthalpy 0.196159 Eh
Thermal correction to Gibbs Free Energy 0.144133 Eh
Sum of electronic and zero-point Energies -454.028562 Eh
Sum of electronic and thermal Energies -454.016527 Eh
Sum of electronic and thermal Enthalpies -454.015583 Eh
Sum of electronic and thermal Free Energies -454.067608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1996 -0.8952 1.4365 3.6197

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8818 -65.4575 -54.8301 -6.1294 -2.8304 0.6983

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