GENERAL INFO

Title: 000128685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 12 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: -795.808681753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4131 -1.8192 0.0166 2.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6561 -102.9700 -107.8631 -21.2046 0.0641 0.0289

JOB |

Energies

Energy Value Units
SCF Done: -795.808685414 Eh
Zero-point correction 0.229554 Eh
Thermal correction to Energy 0.244254 Eh
Thermal correction to Enthalpy 0.245198 Eh
Thermal correction to Gibbs Free Energy 0.185694 Eh
Sum of electronic and zero-point Energies -795.579131 Eh
Sum of electronic and thermal Energies -795.564431 Eh
Sum of electronic and thermal Enthalpies -795.563487 Eh
Sum of electronic and thermal Free Energies -795.622991 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3839 1.8415 0.0165 2.3037

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5218 -102.1678 -107.8630 -21.5855 -0.0633 -0.0276

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