GENERAL INFO

Title: 000273994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N6O2
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: -1137.15244298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3744 -1.5462 -0.1828 1.6014

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7747 -134.2857 -149.7139 0.3343 -4.3549 3.9417

JOB |

Energies

Energy Value Units
SCF Done: -1137.15240738 Eh
Zero-point correction 0.353470 Eh
Thermal correction to Energy 0.376950 Eh
Thermal correction to Enthalpy 0.377894 Eh
Thermal correction to Gibbs Free Energy 0.295760 Eh
Sum of electronic and zero-point Energies -1136.798937 Eh
Sum of electronic and thermal Energies -1136.775457 Eh
Sum of electronic and thermal Enthalpies -1136.774513 Eh
Sum of electronic and thermal Free Energies -1136.856648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3727 -1.5542 -0.1012 1.6015

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.8475 -133.8209 -150.0272 0.1125 -4.4853 3.0820

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