GENERAL INFO

Title: 000047551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 4
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: -494.622403982 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0847 -0.1416 -0.0836 4.0880

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5423 -62.6622 -68.7985 6.4977 -3.4626 8.4206

JOB |

Energies

Energy Value Units
SCF Done: -494.622425611 Eh
Zero-point correction 0.233770 Eh
Thermal correction to Energy 0.248062 Eh
Thermal correction to Enthalpy 0.249006 Eh
Thermal correction to Gibbs Free Energy 0.191288 Eh
Sum of electronic and zero-point Energies -494.388656 Eh
Sum of electronic and thermal Energies -494.374364 Eh
Sum of electronic and thermal Enthalpies -494.373420 Eh
Sum of electronic and thermal Free Energies -494.431138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0875 -0.0211 -0.0673 4.0882

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8050 -61.9500 -69.4698 -5.1082 -4.8818 -8.3618

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