GENERAL INFO

Title: 000242240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146183
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H16N4O
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: -798.199012852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6576 -1.8496 1.9678 9.0691

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6430 -84.0054 -107.6593 3.1333 -1.2053 -0.6964

JOB |

Energies

Energy Value Units
SCF Done: -798.199008851 Eh
Zero-point correction 0.274359 Eh
Thermal correction to Energy 0.291997 Eh
Thermal correction to Enthalpy 0.292941 Eh
Thermal correction to Gibbs Free Energy 0.228612 Eh
Sum of electronic and zero-point Energies -797.924650 Eh
Sum of electronic and thermal Energies -797.907012 Eh
Sum of electronic and thermal Enthalpies -797.906068 Eh
Sum of electronic and thermal Free Energies -797.970397 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6478 -1.8184 2.0387 9.0690

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9668 -83.8837 -107.8219 2.6977 -1.7088 -1.1032

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