GENERAL INFO

Title: 000282585
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180725
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N4O4
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: -1174.45553664 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.7780 2.0301 0.0410 9.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-171.3885 -147.2825 -143.7510 -0.3076 -4.0023 2.5559

JOB |

Energies

Energy Value Units
SCF Done: -1174.45552335 Eh
Zero-point correction 0.285919 Eh
Thermal correction to Energy 0.306902 Eh
Thermal correction to Enthalpy 0.307846 Eh
Thermal correction to Gibbs Free Energy 0.233396 Eh
Sum of electronic and zero-point Energies -1174.169604 Eh
Sum of electronic and thermal Energies -1174.148622 Eh
Sum of electronic and thermal Enthalpies -1174.147678 Eh
Sum of electronic and thermal Free Energies -1174.222127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.8409 1.6996 -0.0548 9.9867

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.6616 -147.4549 -143.7218 0.9521 -4.1406 -2.4109

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