GENERAL INFO

Title: 000253562
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155740
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18N6O4
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: -1286.15727971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2687 0.7946 3.4585 5.5510

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.7202 -216.1580 -174.4085 -46.0289 -20.8181 -36.4150

JOB |

Energies

Energy Value Units
SCF Done: -1286.15726673 Eh
Zero-point correction 0.338001 Eh
Thermal correction to Energy 0.363641 Eh
Thermal correction to Enthalpy 0.364586 Eh
Thermal correction to Gibbs Free Energy 0.276685 Eh
Sum of electronic and zero-point Energies -1285.819266 Eh
Sum of electronic and thermal Energies -1285.793625 Eh
Sum of electronic and thermal Enthalpies -1285.792681 Eh
Sum of electronic and thermal Free Energies -1285.880582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0834 5.5218 -0.5652 5.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-260.5632 -159.9562 -155.8523 2.7760 -26.6594 1.5418

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