GENERAL INFO

Title: 000298374
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187553
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: -853.697614894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4838 5.2972 -0.1512 5.3214

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.2081 -125.2847 -110.9107 -18.1782 -0.7285 -2.2802

JOB |

Energies

Energy Value Units
SCF Done: -853.697625214 Eh
Zero-point correction 0.224689 Eh
Thermal correction to Energy 0.239538 Eh
Thermal correction to Enthalpy 0.240482 Eh
Thermal correction to Gibbs Free Energy 0.181607 Eh
Sum of electronic and zero-point Energies -853.472936 Eh
Sum of electronic and thermal Energies -853.458087 Eh
Sum of electronic and thermal Enthalpies -853.457143 Eh
Sum of electronic and thermal Free Energies -853.516018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5692 -5.2611 0.5603 5.3213

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6815 -124.8584 -111.9768 -16.7205 2.2836 4.8847

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