GENERAL INFO

Title: 000240557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149552
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: -794.163885141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3890 -2.3992 1.5906 3.7408

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8001 -108.9590 -107.4071 -3.0701 -0.2664 0.1536

JOB |

Energies

Energy Value Units
SCF Done: -794.163908373 Eh
Zero-point correction 0.269931 Eh
Thermal correction to Energy 0.287754 Eh
Thermal correction to Enthalpy 0.288698 Eh
Thermal correction to Gibbs Free Energy 0.225629 Eh
Sum of electronic and zero-point Energies -793.893977 Eh
Sum of electronic and thermal Energies -793.876155 Eh
Sum of electronic and thermal Enthalpies -793.875211 Eh
Sum of electronic and thermal Free Energies -793.938279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3315 2.9155 -1.9297 3.7412

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1236 -108.3796 -107.5703 -5.4992 1.5442 0.2111

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