GENERAL INFO

Title: 000223515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131745
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20N4O3
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: -1103.11695723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4456 0.2792 0.0209 5.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.4045 -146.4286 -133.9955 0.9586 0.0802 0.2100

JOB |

Energies

Energy Value Units
SCF Done: -1103.11695420 Eh
Zero-point correction 0.350773 Eh
Thermal correction to Energy 0.374441 Eh
Thermal correction to Enthalpy 0.375385 Eh
Thermal correction to Gibbs Free Energy 0.292590 Eh
Sum of electronic and zero-point Energies -1102.766181 Eh
Sum of electronic and thermal Energies -1102.742513 Eh
Sum of electronic and thermal Enthalpies -1102.741569 Eh
Sum of electronic and thermal Free Energies -1102.824364 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4447 -0.2971 -0.0055 5.4528

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.4710 -146.4381 -133.9916 -0.9700 0.0144 0.0283

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