GENERAL INFO

Title: 000247145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H16N4
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: -456.606589869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3091 -0.2838 -1.2453 3.5470

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2042 -60.5049 -61.3121 -2.1141 4.3173 -3.6686

JOB |

Energies

Energy Value Units
SCF Done: -456.606575028 Eh
Zero-point correction 0.228660 Eh
Thermal correction to Energy 0.241566 Eh
Thermal correction to Enthalpy 0.242511 Eh
Thermal correction to Gibbs Free Energy 0.188604 Eh
Sum of electronic and zero-point Energies -456.377915 Eh
Sum of electronic and thermal Energies -456.365009 Eh
Sum of electronic and thermal Enthalpies -456.364064 Eh
Sum of electronic and thermal Free Energies -456.417971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3377 0.2170 1.1809 3.5471

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6715 -59.5641 -62.6567 2.4480 -3.7296 -3.1058

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