GENERAL INFO

Title: 000245689
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N3O3
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: -1006.19873325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6883 2.6101 0.1552 2.7038

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1228 -132.7241 -127.2446 10.6676 3.0753 -0.6474

JOB |

Energies

Energy Value Units
SCF Done: -1006.19872644 Eh
Zero-point correction 0.263827 Eh
Thermal correction to Energy 0.281670 Eh
Thermal correction to Enthalpy 0.282614 Eh
Thermal correction to Gibbs Free Energy 0.216314 Eh
Sum of electronic and zero-point Energies -1005.934899 Eh
Sum of electronic and thermal Energies -1005.917056 Eh
Sum of electronic and thermal Enthalpies -1005.916112 Eh
Sum of electronic and thermal Free Energies -1005.982413 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7765 2.4862 -0.7261 2.7039

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1789 -132.2952 -127.4597 10.5850 0.7551 2.3351

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