GENERAL INFO

Title: 000273720
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170393
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H21N7O5
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: -1418.00695228 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3679 2.7932 -3.8059 4.9151

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2323 -167.0695 -168.8531 -45.0297 -5.9544 2.4960

JOB |

Energies

Energy Value Units
SCF Done: -1418.00698879 Eh
Zero-point correction 0.384973 Eh
Thermal correction to Energy 0.413393 Eh
Thermal correction to Enthalpy 0.414337 Eh
Thermal correction to Gibbs Free Energy 0.321128 Eh
Sum of electronic and zero-point Energies -1417.622016 Eh
Sum of electronic and thermal Energies -1417.593596 Eh
Sum of electronic and thermal Enthalpies -1417.592652 Eh
Sum of electronic and thermal Free Energies -1417.685861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5433 2.4634 3.9636 4.9152

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.3854 -163.1385 -170.4749 44.9329 -2.6703 -1.7073

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