GENERAL INFO

Title: 000122670
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91814
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: -511.938112478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9271 4.1445 -0.0110 4.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.3737 -64.0800 -77.2559 -3.4410 0.0336 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -511.938110025 Eh
Zero-point correction 0.165503 Eh
Thermal correction to Energy 0.174517 Eh
Thermal correction to Enthalpy 0.175461 Eh
Thermal correction to Gibbs Free Energy 0.131730 Eh
Sum of electronic and zero-point Energies -511.772607 Eh
Sum of electronic and thermal Energies -511.763593 Eh
Sum of electronic and thermal Enthalpies -511.762649 Eh
Sum of electronic and thermal Free Energies -511.806380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9436 4.1407 0.0110 4.2469

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.2466 -64.2905 -77.2558 3.2185 0.0324 -0.0072

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