GENERAL INFO

Title: 000250239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N5O2
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: -1081.94124064 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4104 2.1983 3.2586 4.6110

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8967 -138.2074 -124.5100 2.8558 4.4223 16.8846

JOB |

Energies

Energy Value Units
SCF Done: -1081.94126448 Eh
Zero-point correction 0.337617 Eh
Thermal correction to Energy 0.360742 Eh
Thermal correction to Enthalpy 0.361686 Eh
Thermal correction to Gibbs Free Energy 0.282357 Eh
Sum of electronic and zero-point Energies -1081.603647 Eh
Sum of electronic and thermal Energies -1081.580522 Eh
Sum of electronic and thermal Enthalpies -1081.579578 Eh
Sum of electronic and thermal Free Energies -1081.658907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7253 3.7197 -0.0029 4.6112

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1851 -111.0504 -149.5805 -3.9750 -0.0429 -0.1603

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