GENERAL INFO

Title: 000196509
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -456.612071333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1274 -3.6391 0.6519 3.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.6131 -61.3570 -63.9637 -2.7620 -6.4765 1.5936

JOB |

Energies

Energy Value Units
SCF Done: -456.612067831 Eh
Zero-point correction 0.228809 Eh
Thermal correction to Energy 0.242290 Eh
Thermal correction to Enthalpy 0.243234 Eh
Thermal correction to Gibbs Free Energy 0.188108 Eh
Sum of electronic and zero-point Energies -456.383258 Eh
Sum of electronic and thermal Energies -456.369778 Eh
Sum of electronic and thermal Enthalpies -456.368833 Eh
Sum of electronic and thermal Free Energies -456.423960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1960 -3.6468 0.5886 3.6992

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4393 -61.8606 -64.0047 -2.5620 -6.4563 1.6658

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