GENERAL INFO

Title: 000253504
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155708
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: -588.033031542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2573 -1.4232 0.0012 6.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3872 -65.9455 -84.9709 4.1584 -0.0047 -0.0030

JOB |

Energies

Energy Value Units
SCF Done: -588.033062094 Eh
Zero-point correction 0.177041 Eh
Thermal correction to Energy 0.187175 Eh
Thermal correction to Enthalpy 0.188119 Eh
Thermal correction to Gibbs Free Energy 0.141496 Eh
Sum of electronic and zero-point Energies -587.856021 Eh
Sum of electronic and thermal Energies -587.845887 Eh
Sum of electronic and thermal Enthalpies -587.844943 Eh
Sum of electronic and thermal Free Energies -587.891566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1547 1.8163 0.0012 6.4171

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7697 -66.8080 -84.9707 6.3024 0.0045 0.0027

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