GENERAL INFO

Title: 000055918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36824
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: -795.759363985 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7666 -0.4241 -0.5547 1.0369

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6256 -90.6759 -106.8613 -14.0249 3.8485 -0.3311

JOB |

Energies

Energy Value Units
SCF Done: -795.759366495 Eh
Zero-point correction 0.231514 Eh
Thermal correction to Energy 0.246050 Eh
Thermal correction to Enthalpy 0.246994 Eh
Thermal correction to Gibbs Free Energy 0.188481 Eh
Sum of electronic and zero-point Energies -795.527852 Eh
Sum of electronic and thermal Energies -795.513317 Eh
Sum of electronic and thermal Enthalpies -795.512373 Eh
Sum of electronic and thermal Free Energies -795.570886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7648 0.4053 -0.5709 1.0368

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.6447 -90.7483 -106.8126 -14.2989 -3.6881 -0.2676

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