GENERAL INFO

Title: 000275386
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N6O2
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: -1134.89503354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1643 -2.9207 4.0663 5.0092

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6063 -142.6299 -139.1342 -6.1051 9.5803 6.2700

JOB |

Energies

Energy Value Units
SCF Done: -1134.89499571 Eh
Zero-point correction 0.314196 Eh
Thermal correction to Energy 0.334398 Eh
Thermal correction to Enthalpy 0.335342 Eh
Thermal correction to Gibbs Free Energy 0.263169 Eh
Sum of electronic and zero-point Energies -1134.580800 Eh
Sum of electronic and thermal Energies -1134.560598 Eh
Sum of electronic and thermal Enthalpies -1134.559653 Eh
Sum of electronic and thermal Free Energies -1134.631827 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1752 2.3353 4.4294 5.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2879 -139.3173 -140.4382 -6.7835 -10.8163 -4.9778

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