GENERAL INFO

Title: 000183211
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 N 6 O 1
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: -1058.61683109 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1432 -3.2483 0.6093 5.2999

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.7748 -106.3264 -142.3334 35.4245 -7.9191 -11.1846

JOB |

Energies

Energy Value Units
SCF Done: -1058.61684632 Eh
Zero-point correction 0.288844 Eh
Thermal correction to Energy 0.308474 Eh
Thermal correction to Enthalpy 0.309418 Eh
Thermal correction to Gibbs Free Energy 0.239245 Eh
Sum of electronic and zero-point Energies -1058.328002 Eh
Sum of electronic and thermal Energies -1058.308372 Eh
Sum of electronic and thermal Enthalpies -1058.307428 Eh
Sum of electronic and thermal Free Energies -1058.377601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1166 3.3312 0.2170 5.3000

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.4121 -103.8730 -145.5054 -36.6141 -1.3013 -0.7649

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