GENERAL INFO

Title: 000023905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 5 N 3
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: -509.461204652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1869 0.1352 -0.1774 4.1928

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4578 -72.2280 -72.7629 5.1825 -7.0071 2.4522

JOB |

Energies

Energy Value Units
SCF Done: -509.461217281 Eh
Zero-point correction 0.116518 Eh
Thermal correction to Energy 0.126604 Eh
Thermal correction to Enthalpy 0.127548 Eh
Thermal correction to Gibbs Free Energy 0.079867 Eh
Sum of electronic and zero-point Energies -509.344699 Eh
Sum of electronic and thermal Energies -509.334613 Eh
Sum of electronic and thermal Enthalpies -509.333669 Eh
Sum of electronic and thermal Free Energies -509.381350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1917 0.0999 0.0213 4.1929

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2446 -73.6992 -70.0207 7.6379 0.0272 0.0411

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