GENERAL INFO

Title: 000178039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104847
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 N 5 O 1
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: -1009.24942761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0819 2.5688 -0.1376 2.5738

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5277 -129.7851 -136.8281 10.6595 0.5693 -1.2979

JOB |

Energies

Energy Value Units
SCF Done: -1009.24931100 Eh
Zero-point correction 0.384867 Eh
Thermal correction to Energy 0.404332 Eh
Thermal correction to Enthalpy 0.405276 Eh
Thermal correction to Gibbs Free Energy 0.337154 Eh
Sum of electronic and zero-point Energies -1008.864444 Eh
Sum of electronic and thermal Energies -1008.844979 Eh
Sum of electronic and thermal Enthalpies -1008.844035 Eh
Sum of electronic and thermal Free Energies -1008.912157 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0803 -2.5489 -0.3461 2.5736

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5672 -129.9481 -136.5731 11.2936 0.0912 1.7805

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