GENERAL INFO

Title: 000294278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190110
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N3O3
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: -966.846767462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1294 0.2719 0.4049 2.1845

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9664 -122.1763 -117.8260 4.5749 6.3553 5.6165

JOB |

Energies

Energy Value Units
SCF Done: -966.846761051 Eh
Zero-point correction 0.232443 Eh
Thermal correction to Energy 0.249751 Eh
Thermal correction to Enthalpy 0.250695 Eh
Thermal correction to Gibbs Free Energy 0.184267 Eh
Sum of electronic and zero-point Energies -966.614318 Eh
Sum of electronic and thermal Energies -966.597011 Eh
Sum of electronic and thermal Enthalpies -966.596066 Eh
Sum of electronic and thermal Free Energies -966.662494 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1421 -0.4289 0.0096 2.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6695 -113.6029 -126.0251 -9.0543 -0.0257 0.0011

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