GENERAL INFO

Title: 000179514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110052
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: -456.585647440 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3824 0.0431 -0.2945 0.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3166 -58.9552 -61.4242 -2.2711 2.5251 1.7040

JOB |

Energies

Energy Value Units
SCF Done: -456.585586106 Eh
Zero-point correction 0.225190 Eh
Thermal correction to Energy 0.238729 Eh
Thermal correction to Enthalpy 0.239673 Eh
Thermal correction to Gibbs Free Energy 0.186028 Eh
Sum of electronic and zero-point Energies -456.360396 Eh
Sum of electronic and thermal Energies -456.346858 Eh
Sum of electronic and thermal Enthalpies -456.345913 Eh
Sum of electronic and thermal Free Energies -456.399558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4001 0.1592 -0.2223 0.4846

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1497 -60.0810 -60.4483 -2.3107 2.6629 2.2646

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