GENERAL INFO

Title: 000270430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H13N5O3
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: -1153.52551894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.7579 -3.0586 2.3360 12.3718

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.3029 -121.2572 -144.6863 -10.4930 -3.0224 1.2236

JOB |

Energies

Energy Value Units
SCF Done: -1153.52551189 Eh
Zero-point correction 0.277558 Eh
Thermal correction to Energy 0.297722 Eh
Thermal correction to Enthalpy 0.298666 Eh
Thermal correction to Gibbs Free Energy 0.225785 Eh
Sum of electronic and zero-point Energies -1153.247954 Eh
Sum of electronic and thermal Energies -1153.227790 Eh
Sum of electronic and thermal Enthalpies -1153.226846 Eh
Sum of electronic and thermal Free Energies -1153.299727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.8344 3.1026 -1.8357 12.3713

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9287 -121.2077 -144.9141 9.5065 3.9912 2.3459

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