GENERAL INFO

Title: 000287213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185001
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11N3
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: -589.239816199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4509 1.4480 -0.3954 6.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4558 -70.3589 -86.1563 12.2743 -5.0717 1.3187

JOB |

Energies

Energy Value Units
SCF Done: -589.239811896 Eh
Zero-point correction 0.199011 Eh
Thermal correction to Energy 0.210943 Eh
Thermal correction to Enthalpy 0.211888 Eh
Thermal correction to Gibbs Free Energy 0.160340 Eh
Sum of electronic and zero-point Energies -589.040801 Eh
Sum of electronic and thermal Energies -589.028868 Eh
Sum of electronic and thermal Enthalpies -589.027924 Eh
Sum of electronic and thermal Free Energies -589.079472 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4190 1.5757 0.4260 6.6233

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8011 -70.8128 -86.2053 -12.4578 -5.1343 -1.3397

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