GENERAL INFO

Title: 000242006
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H10N4O3
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: -944.761078314 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3474 4.9563 -0.6401 6.6238

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.1316 -108.5171 -115.6790 4.5188 0.3204 2.5157

JOB |

Energies

Energy Value Units
SCF Done: -944.761082005 Eh
Zero-point correction 0.214184 Eh
Thermal correction to Energy 0.231006 Eh
Thermal correction to Enthalpy 0.231951 Eh
Thermal correction to Gibbs Free Energy 0.166606 Eh
Sum of electronic and zero-point Energies -944.546898 Eh
Sum of electronic and thermal Energies -944.530076 Eh
Sum of electronic and thermal Enthalpies -944.529131 Eh
Sum of electronic and thermal Free Energies -944.594476 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3781 -4.9142 -0.7458 6.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.5488 -108.2848 -115.8306 3.8621 -0.7572 -2.2640

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