GENERAL INFO

Title: 000235583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137215
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11N3O4
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: -1079.96961223 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.2429 -3.2049 -0.0548 8.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4866 -139.2593 -130.8868 3.6686 -6.6223 11.0861

JOB |

Energies

Energy Value Units
SCF Done: -1079.96967664 Eh
Zero-point correction 0.243623 Eh
Thermal correction to Energy 0.261631 Eh
Thermal correction to Enthalpy 0.262575 Eh
Thermal correction to Gibbs Free Energy 0.195834 Eh
Sum of electronic and zero-point Energies -1079.726054 Eh
Sum of electronic and thermal Energies -1079.708046 Eh
Sum of electronic and thermal Enthalpies -1079.707102 Eh
Sum of electronic and thermal Free Energies -1079.773843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3009 -3.0438 0.2235 8.8442

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9232 -137.8918 -131.9890 4.3648 -6.1472 11.6318

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