GENERAL INFO

Title: 000294471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186237
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: -754.328950360 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0540 2.8882 -1.5421 3.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0535 -100.2586 -90.8108 -10.0347 8.4917 -4.2094

JOB |

Energies

Energy Value Units
SCF Done: -754.328951601 Eh
Zero-point correction 0.172290 Eh
Thermal correction to Energy 0.184690 Eh
Thermal correction to Enthalpy 0.185634 Eh
Thermal correction to Gibbs Free Energy 0.132525 Eh
Sum of electronic and zero-point Energies -754.156662 Eh
Sum of electronic and thermal Energies -754.144262 Eh
Sum of electronic and thermal Enthalpies -754.143318 Eh
Sum of electronic and thermal Free Energies -754.196426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0221 2.8912 -1.5578 3.4396

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7567 -100.5993 -90.8844 -9.7775 8.5204 -3.9733

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