GENERAL INFO

Title: 000252365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C5H16N8
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: -637.268200034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0563 -0.3897 0.0051 0.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8818 -74.4868 -80.3062 -6.6927 12.0168 1.6126

JOB |

Energies

Energy Value Units
SCF Done: -637.268186722 Eh
Zero-point correction 0.244587 Eh
Thermal correction to Energy 0.260692 Eh
Thermal correction to Enthalpy 0.261636 Eh
Thermal correction to Gibbs Free Energy 0.198861 Eh
Sum of electronic and zero-point Energies -637.023600 Eh
Sum of electronic and thermal Energies -637.007494 Eh
Sum of electronic and thermal Enthalpies -637.006550 Eh
Sum of electronic and thermal Free Energies -637.069326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0626 -0.3696 0.1205 0.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.9847 -75.4897 -78.1967 11.0859 10.3653 -2.4640

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