GENERAL INFO

Title: 000235439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N4O2
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: -1024.36068219 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5523 0.9544 0.0897 3.6794

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2238 -125.3308 -140.8204 -4.0727 -0.0411 0.4074

JOB |

Energies

Energy Value Units
SCF Done: -1024.36068186 Eh
Zero-point correction 0.281180 Eh
Thermal correction to Energy 0.300409 Eh
Thermal correction to Enthalpy 0.301353 Eh
Thermal correction to Gibbs Free Energy 0.230130 Eh
Sum of electronic and zero-point Energies -1024.079502 Eh
Sum of electronic and thermal Energies -1024.060273 Eh
Sum of electronic and thermal Enthalpies -1024.059328 Eh
Sum of electronic and thermal Free Energies -1024.130552 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5501 -0.9666 -0.0001 3.6793

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.8745 -125.3168 -140.8279 -4.0489 0.0156 -0.0045

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