GENERAL INFO

Title: 000232522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3O2
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: -738.334100990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7679 -1.2381 -0.0001 2.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1210 -98.5143 -85.9144 1.0497 0.0008 0.0188

JOB |

Energies

Energy Value Units
SCF Done: -738.334101048 Eh
Zero-point correction 0.183968 Eh
Thermal correction to Energy 0.196281 Eh
Thermal correction to Enthalpy 0.197225 Eh
Thermal correction to Gibbs Free Energy 0.143088 Eh
Sum of electronic and zero-point Energies -738.150133 Eh
Sum of electronic and thermal Energies -738.137820 Eh
Sum of electronic and thermal Enthalpies -738.136876 Eh
Sum of electronic and thermal Free Energies -738.191013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7589 -1.2508 0.0034 2.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1597 -98.3873 -85.9146 0.6631 -0.0011 0.0531

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