GENERAL INFO

Title: 000274313
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169972
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: -717.244677835 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9247 -8.1680 -0.0084 10.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.2797 -92.9881 -95.9221 -24.0012 -1.1122 -0.2442

JOB |

Energies

Energy Value Units
SCF Done: -717.244680105 Eh
Zero-point correction 0.174958 Eh
Thermal correction to Energy 0.187182 Eh
Thermal correction to Enthalpy 0.188126 Eh
Thermal correction to Gibbs Free Energy 0.135912 Eh
Sum of electronic and zero-point Energies -717.069722 Eh
Sum of electronic and thermal Energies -717.057498 Eh
Sum of electronic and thermal Enthalpies -717.056554 Eh
Sum of electronic and thermal Free Energies -717.108768 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9926 -8.1181 0.0619 10.0905

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4883 -93.7943 -95.9242 -23.0470 -0.7281 -0.4358

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