GENERAL INFO

Title: 000283692
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H7N3O
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: -738.090145520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4316 0.3118 -0.0002 0.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9885 -111.8446 -99.5958 -10.9452 0.0016 0.0023

JOB |

Energies

Energy Value Units
SCF Done: -738.090145341 Eh
Zero-point correction 0.170891 Eh
Thermal correction to Energy 0.182127 Eh
Thermal correction to Enthalpy 0.183071 Eh
Thermal correction to Gibbs Free Energy 0.133742 Eh
Sum of electronic and zero-point Energies -737.919254 Eh
Sum of electronic and thermal Energies -737.908019 Eh
Sum of electronic and thermal Enthalpies -737.907075 Eh
Sum of electronic and thermal Free Energies -737.956403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4318 0.3115 0.0002 0.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0203 -111.8382 -99.5958 10.9877 0.0016 -0.0023

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