GENERAL INFO

Title: 000221248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129800
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: -454.191028556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3329 -6.3415 0.3890 6.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7362 -68.0422 -59.0422 2.7581 -0.6624 -1.1825

JOB |

Energies

Energy Value Units
SCF Done: -454.191027712 Eh
Zero-point correction 0.184005 Eh
Thermal correction to Energy 0.195190 Eh
Thermal correction to Enthalpy 0.196135 Eh
Thermal correction to Gibbs Free Energy 0.147125 Eh
Sum of electronic and zero-point Energies -454.007023 Eh
Sum of electronic and thermal Energies -453.995837 Eh
Sum of electronic and thermal Enthalpies -453.994893 Eh
Sum of electronic and thermal Free Energies -454.043902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3390 -6.3392 0.4055 6.4918

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7795 -68.9887 -59.0409 2.5295 -0.6633 -1.0868

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