GENERAL INFO

Title: 000266292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O3
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: -928.733782821 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4550 -4.4381 0.0008 5.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-207.2015 -96.2997 -119.1256 14.7240 0.0010 0.0045

JOB |

Energies

Energy Value Units
SCF Done: -928.733782411 Eh
Zero-point correction 0.225807 Eh
Thermal correction to Energy 0.242817 Eh
Thermal correction to Enthalpy 0.243762 Eh
Thermal correction to Gibbs Free Energy 0.178565 Eh
Sum of electronic and zero-point Energies -928.507976 Eh
Sum of electronic and thermal Energies -928.490965 Eh
Sum of electronic and thermal Enthalpies -928.490021 Eh
Sum of electronic and thermal Free Energies -928.555217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4600 4.4353 0.0008 5.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-206.9767 -96.1573 -119.1256 14.3363 -0.0012 -0.0042

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