GENERAL INFO

Title: 000247354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150060
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: -587.991710889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7160 2.3149 1.3009 7.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5829 -85.9671 -76.7705 7.4872 9.5300 4.0693

JOB |

Energies

Energy Value Units
SCF Done: -587.991713221 Eh
Zero-point correction 0.172033 Eh
Thermal correction to Energy 0.185401 Eh
Thermal correction to Enthalpy 0.186345 Eh
Thermal correction to Gibbs Free Energy 0.131847 Eh
Sum of electronic and zero-point Energies -587.819680 Eh
Sum of electronic and thermal Energies -587.806312 Eh
Sum of electronic and thermal Enthalpies -587.805368 Eh
Sum of electronic and thermal Free Energies -587.859867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6405 -2.5844 -1.1725 7.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6044 -77.7228 -84.6727 11.0769 -0.5355 -6.9781

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