GENERAL INFO

Title: 000236832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146671
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H11N3O2
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: -853.662303292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4194 -1.9688 -2.5577 4.0338

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1583 -139.0536 -111.1451 -0.8619 0.6882 7.6032

JOB |

Energies

Energy Value Units
SCF Done: -853.662277220 Eh
Zero-point correction 0.220896 Eh
Thermal correction to Energy 0.237720 Eh
Thermal correction to Enthalpy 0.238665 Eh
Thermal correction to Gibbs Free Energy 0.176163 Eh
Sum of electronic and zero-point Energies -853.441381 Eh
Sum of electronic and thermal Energies -853.424557 Eh
Sum of electronic and thermal Enthalpies -853.423613 Eh
Sum of electronic and thermal Free Energies -853.486114 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3999 -2.1123 -2.4598 4.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9343 -138.0007 -112.4022 -0.6708 0.5828 9.1917

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