GENERAL INFO

Title: 000284822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179624
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H21N5O
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: -970.060517397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3780 -1.6496 1.7445 6.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8692 -118.7861 -121.8966 -21.8330 18.7340 -16.9644

JOB |

Energies

Energy Value Units
SCF Done: -970.060499955 Eh
Zero-point correction 0.351781 Eh
Thermal correction to Energy 0.372817 Eh
Thermal correction to Enthalpy 0.373761 Eh
Thermal correction to Gibbs Free Energy 0.300159 Eh
Sum of electronic and zero-point Energies -969.708719 Eh
Sum of electronic and thermal Energies -969.687683 Eh
Sum of electronic and thermal Enthalpies -969.686739 Eh
Sum of electronic and thermal Free Energies -969.760341 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5264 1.7805 -0.8126 6.8135

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.2378 -99.1421 -137.1440 21.7797 -5.5057 -4.3467

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