GENERAL INFO

Title: 000296414
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189798
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H17N5O2
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: -1118.85192512 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2193 -5.2627 3.3694 6.3667

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8721 -141.7412 -139.4838 -11.4690 6.2851 4.0518

JOB |

Energies

Energy Value Units
SCF Done: -1118.85181555 Eh
Zero-point correction 0.325539 Eh
Thermal correction to Energy 0.346872 Eh
Thermal correction to Enthalpy 0.347816 Eh
Thermal correction to Gibbs Free Energy 0.272609 Eh
Sum of electronic and zero-point Energies -1118.526277 Eh
Sum of electronic and thermal Energies -1118.504944 Eh
Sum of electronic and thermal Enthalpies -1118.503999 Eh
Sum of electronic and thermal Free Energies -1118.579207 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3842 5.3167 -3.2180 6.3670

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4458 -140.7494 -139.4715 11.6359 -5.7206 3.8770

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