GENERAL INFO

Title: 000178080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 5 O 4
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: -1234.76252967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6880 4.3247 -3.9944 5.9272

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9052 -150.4392 -157.7136 3.3390 -32.5054 -1.4275

JOB |

Energies

Energy Value Units
SCF Done: -1234.76251601 Eh
Zero-point correction 0.394263 Eh
Thermal correction to Energy 0.420653 Eh
Thermal correction to Enthalpy 0.421597 Eh
Thermal correction to Gibbs Free Energy 0.331814 Eh
Sum of electronic and zero-point Energies -1234.368253 Eh
Sum of electronic and thermal Energies -1234.341863 Eh
Sum of electronic and thermal Enthalpies -1234.340919 Eh
Sum of electronic and thermal Free Energies -1234.430702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7332 0.4263 5.8658 5.9268

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9525 -155.8620 -153.5678 18.7149 -27.5108 3.6009

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