GENERAL INFO

Title: 000135012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 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: -513.106709245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0002 4.8950 -0.5152 5.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3716 -69.8299 -72.7866 5.6814 2.8733 0.0420

JOB |

Energies

Energy Value Units
SCF Done: -513.106706762 Eh
Zero-point correction 0.188374 Eh
Thermal correction to Energy 0.198467 Eh
Thermal correction to Enthalpy 0.199411 Eh
Thermal correction to Gibbs Free Energy 0.152207 Eh
Sum of electronic and zero-point Energies -512.918333 Eh
Sum of electronic and thermal Energies -512.908240 Eh
Sum of electronic and thermal Enthalpies -512.907296 Eh
Sum of electronic and thermal Free Energies -512.954500 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9570 4.9247 -0.4810 5.7644

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0194 -70.2553 -72.8034 6.3338 2.8090 0.0292

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