GENERAL INFO

Title: 000273219
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170682
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N3O
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: -739.265426459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1261 0.2212 0.0779 2.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5828 -101.3467 -100.6038 -1.7764 -0.0559 -4.8142

JOB |

Energies

Energy Value Units
SCF Done: -739.265423099 Eh
Zero-point correction 0.191296 Eh
Thermal correction to Energy 0.203858 Eh
Thermal correction to Enthalpy 0.204802 Eh
Thermal correction to Gibbs Free Energy 0.151436 Eh
Sum of electronic and zero-point Energies -739.074128 Eh
Sum of electronic and thermal Energies -739.061565 Eh
Sum of electronic and thermal Enthalpies -739.060621 Eh
Sum of electronic and thermal Free Energies -739.113987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1245 0.2349 0.0820 2.1390

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5402 -101.1423 -100.7884 -1.9777 -0.1656 -4.8217

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