GENERAL INFO

Title: 000214619
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N4O2
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: -792.366856078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6425 1.6438 -0.0284 1.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.8120 -111.8953 -98.6191 -19.1325 0.6621 0.5407

JOB |

Energies

Energy Value Units
SCF Done: -792.366858498 Eh
Zero-point correction 0.177087 Eh
Thermal correction to Energy 0.190569 Eh
Thermal correction to Enthalpy 0.191514 Eh
Thermal correction to Gibbs Free Energy 0.135856 Eh
Sum of electronic and zero-point Energies -792.189772 Eh
Sum of electronic and thermal Energies -792.176289 Eh
Sum of electronic and thermal Enthalpies -792.175345 Eh
Sum of electronic and thermal Free Energies -792.231002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6369 -1.6460 0.0263 1.7651

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.6604 -112.0548 -98.5979 -18.9464 -0.1109 -0.0686

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