GENERAL INFO

Title: 000243514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147650
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H14N6O2
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: -943.431529107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3355 -4.0680 0.2349 4.6966

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7238 -107.8743 -119.1130 -14.6299 -13.4039 -0.6095

JOB |

Energies

Energy Value Units
SCF Done: -943.431519295 Eh
Zero-point correction 0.261903 Eh
Thermal correction to Energy 0.280169 Eh
Thermal correction to Enthalpy 0.281113 Eh
Thermal correction to Gibbs Free Energy 0.213785 Eh
Sum of electronic and zero-point Energies -943.169616 Eh
Sum of electronic and thermal Energies -943.151350 Eh
Sum of electronic and thermal Enthalpies -943.150406 Eh
Sum of electronic and thermal Free Energies -943.217734 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5093 3.7890 1.1867 4.6970

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4354 -107.6530 -118.3290 -18.4650 9.4515 2.6194

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