GENERAL INFO

Title: 000145860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 N 3 O 2
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: -738.238116046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4049 6.3542 1.5794 9.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.7799 -80.7615 -96.3959 16.7201 4.4896 1.9763

JOB |

Energies

Energy Value Units
SCF Done: -738.238144886 Eh
Zero-point correction 0.183657 Eh
Thermal correction to Energy 0.196821 Eh
Thermal correction to Enthalpy 0.197766 Eh
Thermal correction to Gibbs Free Energy 0.141800 Eh
Sum of electronic and zero-point Energies -738.054488 Eh
Sum of electronic and thermal Energies -738.041323 Eh
Sum of electronic and thermal Enthalpies -738.040379 Eh
Sum of electronic and thermal Free Energies -738.096345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4240 -6.5286 -0.0305 9.1593

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3119 -80.0992 -96.4736 16.7401 0.1228 -0.1071

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