GENERAL INFO

Title: 000253359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158255
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: -792.427497553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0038 6.5630 -1.0943 9.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9181 -96.2422 -100.1133 1.4673 0.6623 0.1814

JOB |

Energies

Energy Value Units
SCF Done: -792.427485362 Eh
Zero-point correction 0.179952 Eh
Thermal correction to Energy 0.192966 Eh
Thermal correction to Enthalpy 0.193911 Eh
Thermal correction to Gibbs Free Energy 0.139653 Eh
Sum of electronic and zero-point Energies -792.247534 Eh
Sum of electronic and thermal Energies -792.234519 Eh
Sum of electronic and thermal Enthalpies -792.233575 Eh
Sum of electronic and thermal Free Energies -792.287833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0915 -6.5101 -0.8070 9.6604

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4597 -96.2866 -100.0749 1.7017 -0.6434 -0.2799

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