GENERAL INFO

Title: 000249637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153190
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: -874.251227249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5746 -1.5862 0.2381 3.9180

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.0947 -103.7777 -124.2585 -2.8476 3.0273 -6.6290

JOB |

Energies

Energy Value Units
SCF Done: -874.251181747 Eh
Zero-point correction 0.285151 Eh
Thermal correction to Energy 0.302993 Eh
Thermal correction to Enthalpy 0.303938 Eh
Thermal correction to Gibbs Free Energy 0.237545 Eh
Sum of electronic and zero-point Energies -873.966031 Eh
Sum of electronic and thermal Energies -873.948188 Eh
Sum of electronic and thermal Enthalpies -873.947244 Eh
Sum of electronic and thermal Free Energies -874.013637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5610 1.6296 0.1156 3.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0480 -101.9415 -126.2750 3.2830 0.2048 0.0642

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