GENERAL INFO

Title: 000292043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H9N3O
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: -701.181844048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8407 3.5678 -1.7073 4.3626

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2264 -99.5167 -87.5928 20.5677 -9.9086 7.4080

JOB |

Energies

Energy Value Units
SCF Done: -701.181798249 Eh
Zero-point correction 0.181147 Eh
Thermal correction to Energy 0.196051 Eh
Thermal correction to Enthalpy 0.196995 Eh
Thermal correction to Gibbs Free Energy 0.137186 Eh
Sum of electronic and zero-point Energies -701.000651 Eh
Sum of electronic and thermal Energies -700.985747 Eh
Sum of electronic and thermal Enthalpies -700.984803 Eh
Sum of electronic and thermal Free Energies -701.044613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6291 4.0472 0.0057 4.3628

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.2081 -105.2914 -84.0456 -23.2699 -0.0319 -0.0744

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