GENERAL INFO

Title: 000152672
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98604
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 4 O 1
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: -760.168506468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9567 -0.5017 0.3955 4.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6003 -99.5558 -104.5740 9.0534 -4.4361 -2.3405

JOB |

Energies

Energy Value Units
SCF Done: -760.168515736 Eh
Zero-point correction 0.271054 Eh
Thermal correction to Energy 0.287104 Eh
Thermal correction to Enthalpy 0.288048 Eh
Thermal correction to Gibbs Free Energy 0.225588 Eh
Sum of electronic and zero-point Energies -759.897461 Eh
Sum of electronic and thermal Energies -759.881412 Eh
Sum of electronic and thermal Enthalpies -759.880467 Eh
Sum of electronic and thermal Free Energies -759.942928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9539 -0.3446 -0.5637 4.9977

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.6449 -100.3116 -103.9292 -8.2107 -5.6816 2.7471

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