GENERAL INFO

Title: 000283691
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178106
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H13N7O3
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: -1224.88282568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0056 -1.8695 -0.9969 2.3452

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.1960 -151.5640 -143.0087 -11.6411 -10.4711 -7.2879

JOB |

Energies

Energy Value Units
SCF Done: -1224.88278258 Eh
Zero-point correction 0.283777 Eh
Thermal correction to Energy 0.305506 Eh
Thermal correction to Enthalpy 0.306450 Eh
Thermal correction to Gibbs Free Energy 0.230607 Eh
Sum of electronic and zero-point Energies -1224.599005 Eh
Sum of electronic and thermal Energies -1224.577277 Eh
Sum of electronic and thermal Enthalpies -1224.576332 Eh
Sum of electronic and thermal Free Energies -1224.652176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0563 -0.6804 -1.9793 2.3444

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.7775 -140.0182 -155.1830 9.9967 10.8359 -5.1205

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