GENERAL INFO

Title: 000143019
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -532.596048122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4043 0.0000 0.0000 0.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4425 -62.5136 -81.7287 0.0000 0.0001 2.0576

JOB |

Energies

Energy Value Units
SCF Done: -532.596046341 Eh
Zero-point correction 0.241417 Eh
Thermal correction to Energy 0.252825 Eh
Thermal correction to Enthalpy 0.253769 Eh
Thermal correction to Gibbs Free Energy 0.205243 Eh
Sum of electronic and zero-point Energies -532.354630 Eh
Sum of electronic and thermal Energies -532.343222 Eh
Sum of electronic and thermal Enthalpies -532.342277 Eh
Sum of electronic and thermal Free Energies -532.390803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4043 0.0000 0.0000 0.4043

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.5257 -62.4270 -81.8154 -0.0001 0.0000 -1.6002

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