GENERAL INFO

Title: 000284239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N6
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: -832.388411051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6317 -1.6994 -2.6426 3.2048

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.5199 -107.5890 -112.4514 -4.5070 17.6117 2.9807

JOB |

Energies

Energy Value Units
SCF Done: -832.388361404 Eh
Zero-point correction 0.278149 Eh
Thermal correction to Energy 0.296005 Eh
Thermal correction to Enthalpy 0.296949 Eh
Thermal correction to Gibbs Free Energy 0.232290 Eh
Sum of electronic and zero-point Energies -832.110212 Eh
Sum of electronic and thermal Energies -832.092357 Eh
Sum of electronic and thermal Enthalpies -832.091412 Eh
Sum of electronic and thermal Free Energies -832.156071 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6794 1.3538 2.8246 3.2051

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7581 -107.3884 -110.1988 4.1679 -16.9915 1.2150

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