GENERAL INFO

Title: 000248741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150354
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8N4O2
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: -754.181664347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5710 -6.2400 -2.0247 10.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3369 -93.9419 -94.6037 9.8121 -0.2768 1.9466

JOB |

Energies

Energy Value Units
SCF Done: -754.181671823 Eh
Zero-point correction 0.169836 Eh
Thermal correction to Energy 0.182791 Eh
Thermal correction to Enthalpy 0.183735 Eh
Thermal correction to Gibbs Free Energy 0.129449 Eh
Sum of electronic and zero-point Energies -754.011836 Eh
Sum of electronic and thermal Energies -753.998881 Eh
Sum of electronic and thermal Enthalpies -753.997936 Eh
Sum of electronic and thermal Free Energies -754.052223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.6818 6.3044 1.1754 10.7935

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4015 -92.0460 -94.9513 -9.4144 3.1338 1.5592

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