GENERAL INFO

Title: 000248742
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H9N3
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: -549.935045292 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0471 -3.6329 -1.7968 4.1861

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.1491 -73.8960 -78.7817 0.3706 -1.0396 0.9384

JOB |

Energies

Energy Value Units
SCF Done: -549.935067062 Eh
Zero-point correction 0.170356 Eh
Thermal correction to Energy 0.180291 Eh
Thermal correction to Enthalpy 0.181235 Eh
Thermal correction to Gibbs Free Energy 0.134588 Eh
Sum of electronic and zero-point Energies -549.764711 Eh
Sum of electronic and thermal Energies -549.754776 Eh
Sum of electronic and thermal Enthalpies -549.753832 Eh
Sum of electronic and thermal Free Energies -549.800479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0846 -3.8712 1.1660 4.1860

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6080 -73.3788 -78.5144 -0.7635 -2.1670 -0.2767

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