GENERAL INFO

Title: 000256705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162373
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: -589.260190297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0628 -3.2540 0.2039 3.2610

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4577 -65.4726 -87.4048 -6.9162 0.5686 -0.8365

JOB |

Energies

Energy Value Units
SCF Done: -589.260187653 Eh
Zero-point correction 0.198187 Eh
Thermal correction to Energy 0.210419 Eh
Thermal correction to Enthalpy 0.211363 Eh
Thermal correction to Gibbs Free Energy 0.158026 Eh
Sum of electronic and zero-point Energies -589.062001 Eh
Sum of electronic and thermal Energies -589.049769 Eh
Sum of electronic and thermal Enthalpies -589.048824 Eh
Sum of electronic and thermal Free Energies -589.102161 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0804 -3.2594 -0.0593 3.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.3939 -65.5902 -87.4422 6.7056 0.0978 -0.2838

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