GENERAL INFO

Title: 000109106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 9 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: -511.902026538 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5311 -3.3184 0.1176 4.8471

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4530 -67.4444 -73.2185 -4.0363 0.9456 -0.2397

JOB |

Energies

Energy Value Units
SCF Done: -511.902024995 Eh
Zero-point correction 0.165111 Eh
Thermal correction to Energy 0.175160 Eh
Thermal correction to Enthalpy 0.176104 Eh
Thermal correction to Gibbs Free Energy 0.129809 Eh
Sum of electronic and zero-point Energies -511.736914 Eh
Sum of electronic and thermal Energies -511.726865 Eh
Sum of electronic and thermal Enthalpies -511.725921 Eh
Sum of electronic and thermal Free Energies -511.772216 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5851 -3.2619 0.0379 4.8470

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.2625 -67.8904 -73.2492 -3.0431 0.1132 -0.0210

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