GENERAL INFO

Title: 000169042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102945
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: -511.906948836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2951 0.1285 0.5346 3.3406

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1649 -63.5668 -73.6319 -3.8005 -2.2058 -1.3163

JOB |

Energies

Energy Value Units
SCF Done: -511.906953845 Eh
Zero-point correction 0.164080 Eh
Thermal correction to Energy 0.173849 Eh
Thermal correction to Enthalpy 0.174793 Eh
Thermal correction to Gibbs Free Energy 0.128350 Eh
Sum of electronic and zero-point Energies -511.742873 Eh
Sum of electronic and thermal Energies -511.733105 Eh
Sum of electronic and thermal Enthalpies -511.732161 Eh
Sum of electronic and thermal Free Energies -511.778604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2967 -0.1233 0.5260 3.3407

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1496 -63.4764 -73.7014 -3.8378 2.3291 1.0399

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