GENERAL INFO

Title: 000242214
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146206
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: -794.274484515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2524 -6.6203 -1.5536 10.6931

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2287 -114.7155 -103.5520 -15.4023 -3.1377 -1.0922

JOB |

Energies

Energy Value Units
SCF Done: -794.274492830 Eh
Zero-point correction 0.277632 Eh
Thermal correction to Energy 0.292150 Eh
Thermal correction to Enthalpy 0.293094 Eh
Thermal correction to Gibbs Free Energy 0.235932 Eh
Sum of electronic and zero-point Energies -793.996861 Eh
Sum of electronic and thermal Energies -793.982343 Eh
Sum of electronic and thermal Enthalpies -793.981399 Eh
Sum of electronic and thermal Free Energies -794.038561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.5290 7.5861 -0.3360 10.6933

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9961 -118.8709 -103.3428 -16.8729 -0.0512 -1.6907

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