GENERAL INFO

Title: 000005719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2582
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 15 N 5 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: -1004.44432766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7329 -2.7488 -0.0171 12.0506

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6975 -141.0214 -122.5788 3.9014 9.0842 -4.5174

JOB |

Energies

Energy Value Units
SCF Done: -1004.44427296 Eh
Zero-point correction 0.289619 Eh
Thermal correction to Energy 0.309931 Eh
Thermal correction to Enthalpy 0.310875 Eh
Thermal correction to Gibbs Free Energy 0.237416 Eh
Sum of electronic and zero-point Energies -1004.154654 Eh
Sum of electronic and thermal Energies -1004.134342 Eh
Sum of electronic and thermal Enthalpies -1004.133398 Eh
Sum of electronic and thermal Free Energies -1004.206857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3321 2.6430 3.1321 12.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7237 -125.1048 -139.2477 9.1625 -6.6087 -5.8682

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