GENERAL INFO

Title: 000214650
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127877
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12N4O3
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: -1098.22055466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0740 1.2904 -0.0033 2.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9041 -156.4883 -132.2039 16.5274 -0.0256 0.2251

JOB |

Energies

Energy Value Units
SCF Done: -1098.22055462 Eh
Zero-point correction 0.260946 Eh
Thermal correction to Energy 0.279135 Eh
Thermal correction to Enthalpy 0.280079 Eh
Thermal correction to Gibbs Free Energy 0.212302 Eh
Sum of electronic and zero-point Energies -1097.959608 Eh
Sum of electronic and thermal Energies -1097.941419 Eh
Sum of electronic and thermal Enthalpies -1097.940475 Eh
Sum of electronic and thermal Free Energies -1098.008252 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0735 -1.2912 0.0037 2.4427

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9222 -156.5062 -132.2024 16.5120 -0.0295 -0.1034

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