GENERAL INFO

Title: 000225671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16N4O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -1025.57313409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7562 1.4120 0.5848 3.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3450 -134.4811 -135.3276 2.0456 -2.2097 -3.9200

JOB |

Energies

Energy Value Units
SCF Done: -1025.57313375 Eh
Zero-point correction 0.299379 Eh
Thermal correction to Energy 0.320640 Eh
Thermal correction to Enthalpy 0.321584 Eh
Thermal correction to Gibbs Free Energy 0.246295 Eh
Sum of electronic and zero-point Energies -1025.273754 Eh
Sum of electronic and thermal Energies -1025.252494 Eh
Sum of electronic and thermal Enthalpies -1025.251550 Eh
Sum of electronic and thermal Free Energies -1025.326838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7295 -1.4507 -0.6145 3.1515

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5305 -133.9710 -135.7763 -3.1881 2.8742 -4.1535

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