GENERAL INFO

Title: 000282371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N4O3
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: -1099.39809552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1803 0.2917 -1.4681 2.6446

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6367 -142.1580 -147.7706 1.3427 22.7812 -17.2584

JOB |

Energies

Energy Value Units
SCF Done: -1099.39808805 Eh
Zero-point correction 0.283057 Eh
Thermal correction to Energy 0.303365 Eh
Thermal correction to Enthalpy 0.304309 Eh
Thermal correction to Gibbs Free Energy 0.229713 Eh
Sum of electronic and zero-point Energies -1099.115031 Eh
Sum of electronic and thermal Energies -1099.094723 Eh
Sum of electronic and thermal Enthalpies -1099.093779 Eh
Sum of electronic and thermal Free Energies -1099.168375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9901 -0.9877 -1.4349 2.6448

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1833 -157.2447 -126.3543 22.0821 17.5255 -1.8629

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