GENERAL INFO

Title: 000233137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135615
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H16N6
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: -794.372092100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3112 -2.6547 0.0315 2.6731

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9231 -100.2204 -107.0606 -0.4757 0.3523 -0.2033

JOB |

Energies

Energy Value Units
SCF Done: -794.372090113 Eh
Zero-point correction 0.276932 Eh
Thermal correction to Energy 0.293079 Eh
Thermal correction to Enthalpy 0.294023 Eh
Thermal correction to Gibbs Free Energy 0.233845 Eh
Sum of electronic and zero-point Energies -794.095158 Eh
Sum of electronic and thermal Energies -794.079011 Eh
Sum of electronic and thermal Enthalpies -794.078067 Eh
Sum of electronic and thermal Free Energies -794.138245 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3357 2.6515 -0.0418 2.6730

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9090 -100.1520 -107.0656 0.5750 -0.0420 -0.1797

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