GENERAL INFO

Title: 000202194
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 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: -531.505602859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3935 -3.6368 -2.9037 7.1237

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3758 -71.7290 -72.2659 -7.4701 -6.8943 -1.4698

JOB |

Energies

Energy Value Units
SCF Done: -531.505502941 Eh
Zero-point correction 0.219848 Eh
Thermal correction to Energy 0.231090 Eh
Thermal correction to Enthalpy 0.232034 Eh
Thermal correction to Gibbs Free Energy 0.181734 Eh
Sum of electronic and zero-point Energies -531.285655 Eh
Sum of electronic and thermal Energies -531.274413 Eh
Sum of electronic and thermal Enthalpies -531.273469 Eh
Sum of electronic and thermal Free Energies -531.323769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1917 4.8017 0.8568 7.1235

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8465 -74.5775 -70.7297 11.3175 2.1173 -0.6623

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