GENERAL INFO

Title: 000249638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N4O
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: -874.251924190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1963 -0.8217 -0.4692 2.3915

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4916 -102.3672 -122.5764 -18.4348 -7.2994 8.2039

JOB |

Energies

Energy Value Units
SCF Done: -874.251928944 Eh
Zero-point correction 0.285318 Eh
Thermal correction to Energy 0.304002 Eh
Thermal correction to Enthalpy 0.304947 Eh
Thermal correction to Gibbs Free Energy 0.235380 Eh
Sum of electronic and zero-point Energies -873.966611 Eh
Sum of electronic and thermal Energies -873.947927 Eh
Sum of electronic and thermal Enthalpies -873.946982 Eh
Sum of electronic and thermal Free Energies -874.016549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2112 0.9029 0.1248 2.3917

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6298 -100.0337 -125.4779 19.1088 -0.4132 -0.6499

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