GENERAL INFO

Title: 000253958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H14N4O3
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: -1061.33641795 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.2594 -3.6547 0.7686 12.8157

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2054 -133.2287 -133.0107 -6.8654 1.3351 0.4693

JOB |

Energies

Energy Value Units
SCF Done: -1061.33639568 Eh
Zero-point correction 0.275759 Eh
Thermal correction to Energy 0.296527 Eh
Thermal correction to Enthalpy 0.297471 Eh
Thermal correction to Gibbs Free Energy 0.222744 Eh
Sum of electronic and zero-point Energies -1061.060636 Eh
Sum of electronic and thermal Energies -1061.039869 Eh
Sum of electronic and thermal Enthalpies -1061.038925 Eh
Sum of electronic and thermal Free Energies -1061.113652 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.2849 -3.5354 -0.9028 12.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.4589 -133.1389 -132.9043 7.6612 0.4223 -0.1873

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