GENERAL INFO

Title: 000229515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141530
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13N3O
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: -741.724661822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5259 -1.5575 -0.0092 2.9675

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2396 -93.9717 -102.0346 6.3264 -0.8686 2.3021

JOB |

Energies

Energy Value Units
SCF Done: -741.724657298 Eh
Zero-point correction 0.234891 Eh
Thermal correction to Energy 0.249682 Eh
Thermal correction to Enthalpy 0.250626 Eh
Thermal correction to Gibbs Free Energy 0.190794 Eh
Sum of electronic and zero-point Energies -741.489766 Eh
Sum of electronic and thermal Energies -741.474975 Eh
Sum of electronic and thermal Enthalpies -741.474031 Eh
Sum of electronic and thermal Free Energies -741.533863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5667 1.4890 -0.0168 2.9674

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5436 -94.1621 -102.1133 -6.2813 1.0162 2.1274

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