GENERAL INFO

Title: 000106006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 N 4 O 3
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: -1101.85971870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5580 -3.7064 -4.9195 6.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.2112 -138.6664 -142.9394 0.2116 -3.1974 -2.0451

JOB |

Energies

Energy Value Units
SCF Done: -1101.85969982 Eh
Zero-point correction 0.326016 Eh
Thermal correction to Energy 0.348851 Eh
Thermal correction to Enthalpy 0.349795 Eh
Thermal correction to Gibbs Free Energy 0.270614 Eh
Sum of electronic and zero-point Energies -1101.533684 Eh
Sum of electronic and thermal Energies -1101.510849 Eh
Sum of electronic and thermal Enthalpies -1101.509905 Eh
Sum of electronic and thermal Free Energies -1101.589086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3440 6.0884 1.0313 6.1847

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4430 -142.2837 -137.9843 -3.0946 -0.7219 0.7718

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