GENERAL INFO

Title: 000252420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15N5O2
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: -965.526031613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.0602 -1.3080 -0.4961 9.1675

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5022 -122.0330 -118.7001 -1.1723 -5.3781 -3.1732

JOB |

Energies

Energy Value Units
SCF Done: -965.525978902 Eh
Zero-point correction 0.280458 Eh
Thermal correction to Energy 0.298902 Eh
Thermal correction to Enthalpy 0.299846 Eh
Thermal correction to Gibbs Free Energy 0.232665 Eh
Sum of electronic and zero-point Energies -965.245521 Eh
Sum of electronic and thermal Energies -965.227077 Eh
Sum of electronic and thermal Enthalpies -965.226133 Eh
Sum of electronic and thermal Free Energies -965.293314 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9986 -1.7473 -0.1447 9.1678

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8842 -119.6420 -122.7383 -1.5539 0.8048 -3.5077

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