GENERAL INFO

Title: 000272909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H24N6O5
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: -1403.15108069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3723 3.1329 -1.1203 5.4942

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2434 -190.4027 -160.7996 -9.5638 14.9245 3.5648

JOB |

Energies

Energy Value Units
SCF Done: -1403.15107474 Eh
Zero-point correction 0.419421 Eh
Thermal correction to Energy 0.448190 Eh
Thermal correction to Enthalpy 0.449135 Eh
Thermal correction to Gibbs Free Energy 0.357206 Eh
Sum of electronic and zero-point Energies -1402.731654 Eh
Sum of electronic and thermal Energies -1402.702884 Eh
Sum of electronic and thermal Enthalpies -1402.701940 Eh
Sum of electronic and thermal Free Energies -1402.793869 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0497 5.4803 -0.3916 5.4945

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.2074 -149.8690 -162.7103 -19.0124 8.4948 -9.5999

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