GENERAL INFO

Title: 000269232
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163774
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: -754.315859092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2827 -1.5493 0.4742 1.6447

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8707 -96.1228 -91.7140 -11.5245 4.2339 1.3246

JOB |

Energies

Energy Value Units
SCF Done: -754.315862767 Eh
Zero-point correction 0.170906 Eh
Thermal correction to Energy 0.184206 Eh
Thermal correction to Enthalpy 0.185150 Eh
Thermal correction to Gibbs Free Energy 0.127391 Eh
Sum of electronic and zero-point Energies -754.144957 Eh
Sum of electronic and thermal Energies -754.131657 Eh
Sum of electronic and thermal Enthalpies -754.130713 Eh
Sum of electronic and thermal Free Energies -754.188471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2195 -1.6294 0.0505 1.6449

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9088 -97.3920 -91.3686 11.6197 -0.2452 -0.1400

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