GENERAL INFO

Title: 000253560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N6O4
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: -1286.16934792 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0849 1.1288 -0.2237 1.1539

Quadrupole moment

XX YY ZZ XY XZ YZ
-333.8644 -153.5879 -149.7977 -1.9431 -39.9907 0.4819

JOB |

Energies

Energy Value Units
SCF Done: -1286.16932883 Eh
Zero-point correction 0.338592 Eh
Thermal correction to Energy 0.363946 Eh
Thermal correction to Enthalpy 0.364890 Eh
Thermal correction to Gibbs Free Energy 0.278471 Eh
Sum of electronic and zero-point Energies -1285.830736 Eh
Sum of electronic and thermal Energies -1285.805383 Eh
Sum of electronic and thermal Enthalpies -1285.804439 Eh
Sum of electronic and thermal Free Energies -1285.890858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0674 0.1937 1.1350 1.1533

Quadrupole moment

XX YY ZZ XY XZ YZ
-339.1357 -144.4822 -155.2318 24.5729 -0.9642 -0.4731

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