GENERAL INFO

Title: 000129327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67252
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 5 O 2
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: -1079.56224869 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3872 3.2389 -4.0369 5.1901

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5403 -151.7362 -143.1321 -30.8906 -5.5294 -1.2306

JOB |

Energies

Energy Value Units
SCF Done: -1079.56228398 Eh
Zero-point correction 0.296114 Eh
Thermal correction to Energy 0.315939 Eh
Thermal correction to Enthalpy 0.316883 Eh
Thermal correction to Gibbs Free Energy 0.246390 Eh
Sum of electronic and zero-point Energies -1079.266169 Eh
Sum of electronic and thermal Energies -1079.246345 Eh
Sum of electronic and thermal Enthalpies -1079.245401 Eh
Sum of electronic and thermal Free Energies -1079.315894 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3231 2.8799 4.3062 5.1906

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1384 -151.6549 -142.5261 31.3302 -4.0054 -0.3134

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