GENERAL INFO

Title: 000230895
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135443
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H8N4O
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: -717.262631667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0408 3.9797 -0.9920 12.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5940 -84.4464 -91.3905 7.1569 -0.2070 3.4367

JOB |

Energies

Energy Value Units
SCF Done: -717.262640690 Eh
Zero-point correction 0.174903 Eh
Thermal correction to Energy 0.186855 Eh
Thermal correction to Enthalpy 0.187799 Eh
Thermal correction to Gibbs Free Energy 0.135706 Eh
Sum of electronic and zero-point Energies -717.087738 Eh
Sum of electronic and thermal Energies -717.075786 Eh
Sum of electronic and thermal Enthalpies -717.074842 Eh
Sum of electronic and thermal Free Energies -717.126935 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0561 3.9787 -0.7882 12.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7490 -84.9740 -90.9787 7.3226 0.2866 3.7677

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