GENERAL INFO

Title: 000029503
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 4 O 2
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: -835.245311612 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0718 -2.3179 -0.4539 2.3630

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0608 -93.6905 -107.6429 0.0742 -0.3888 -1.8021

JOB |

Energies

Energy Value Units
SCF Done: -835.245314237 Eh
Zero-point correction 0.270629 Eh
Thermal correction to Energy 0.287844 Eh
Thermal correction to Enthalpy 0.288788 Eh
Thermal correction to Gibbs Free Energy 0.226097 Eh
Sum of electronic and zero-point Energies -834.974685 Eh
Sum of electronic and thermal Energies -834.957471 Eh
Sum of electronic and thermal Enthalpies -834.956527 Eh
Sum of electronic and thermal Free Energies -835.019218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0307 2.3452 -0.2906 2.3634

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0732 -93.9270 -107.3210 0.2006 0.5093 2.7724

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