GENERAL INFO

Title: 000266106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9N3
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: -588.029079951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.1564 0.1830 -0.0015 7.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4772 -65.6236 -85.0433 1.3408 -0.0051 0.0017

JOB |

Energies

Energy Value Units
SCF Done: -588.029093272 Eh
Zero-point correction 0.176515 Eh
Thermal correction to Energy 0.186788 Eh
Thermal correction to Enthalpy 0.187732 Eh
Thermal correction to Gibbs Free Energy 0.140866 Eh
Sum of electronic and zero-point Energies -587.852578 Eh
Sum of electronic and thermal Energies -587.842306 Eh
Sum of electronic and thermal Enthalpies -587.841362 Eh
Sum of electronic and thermal Free Energies -587.888227 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1537 -0.2691 0.0015 7.1587

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0457 -65.5656 -85.0431 0.4926 -0.0045 -0.0014

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