GENERAL INFO

Title: 000227506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143137
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: -792.465955677 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9492 1.5665 0.1896 9.0873

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8862 -111.2747 -96.9341 -6.7628 0.6903 -7.8581

JOB |

Energies

Energy Value Units
SCF Done: -792.465934680 Eh
Zero-point correction 0.180566 Eh
Thermal correction to Energy 0.193434 Eh
Thermal correction to Enthalpy 0.194378 Eh
Thermal correction to Gibbs Free Energy 0.140240 Eh
Sum of electronic and zero-point Energies -792.285368 Eh
Sum of electronic and thermal Energies -792.272501 Eh
Sum of electronic and thermal Enthalpies -792.271557 Eh
Sum of electronic and thermal Free Energies -792.325695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9469 1.5841 -0.1345 9.0870

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2614 -112.4908 -95.8265 6.8979 1.1858 6.7512

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