GENERAL INFO

Title: 000248967
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150166
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: -794.403575490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8177 0.6613 0.0082 1.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3780 -98.2653 -97.7546 -4.7125 -0.1100 -0.0687

JOB |

Energies

Energy Value Units
SCF Done: -794.403578911 Eh
Zero-point correction 0.275438 Eh
Thermal correction to Energy 0.293330 Eh
Thermal correction to Enthalpy 0.294274 Eh
Thermal correction to Gibbs Free Energy 0.229134 Eh
Sum of electronic and zero-point Energies -794.128141 Eh
Sum of electronic and thermal Energies -794.110249 Eh
Sum of electronic and thermal Enthalpies -794.109305 Eh
Sum of electronic and thermal Free Energies -794.174445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8210 -0.6571 0.0173 1.0517

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3515 -98.3034 -97.7562 -4.7122 0.1709 0.0743

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