GENERAL INFO

Title: 000092278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60194
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 17 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: -1080.67263614 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5639 3.7627 2.1771 11.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.7771 -139.1527 -146.3872 26.5733 17.7961 -3.2563

JOB |

Energies

Energy Value Units
SCF Done: -1080.67263149 Eh
Zero-point correction 0.314690 Eh
Thermal correction to Energy 0.337017 Eh
Thermal correction to Enthalpy 0.337961 Eh
Thermal correction to Gibbs Free Energy 0.259119 Eh
Sum of electronic and zero-point Energies -1080.357941 Eh
Sum of electronic and thermal Energies -1080.335615 Eh
Sum of electronic and thermal Enthalpies -1080.334671 Eh
Sum of electronic and thermal Free Energies -1080.413512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.5700 -4.3247 -0.2560 11.4234

Quadrupole moment

XX YY ZZ XY XZ YZ
-198.9725 -144.2092 -141.2150 -32.4774 1.2806 -2.2991

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