GENERAL INFO

Title: 000123391
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91386
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -627.324083655 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2709 2.2133 -0.4288 4.8294

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6058 -82.3670 -93.4043 -2.8552 3.0015 0.4604

JOB |

Energies

Energy Value Units
SCF Done: -627.324045210 Eh
Zero-point correction 0.206698 Eh
Thermal correction to Energy 0.218270 Eh
Thermal correction to Enthalpy 0.219215 Eh
Thermal correction to Gibbs Free Energy 0.169960 Eh
Sum of electronic and zero-point Energies -627.117347 Eh
Sum of electronic and thermal Energies -627.105775 Eh
Sum of electronic and thermal Enthalpies -627.104831 Eh
Sum of electronic and thermal Free Energies -627.154086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3516 2.0578 -0.3908 4.8295

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4173 -82.6611 -93.4524 -1.7728 2.6511 0.6406

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