GENERAL INFO

Title: 000234543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9N3O2
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: -852.421862608 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4085 -0.9932 -0.0469 2.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9095 -108.8156 -113.9027 -0.3856 0.1162 0.2749

JOB |

Energies

Energy Value Units
SCF Done: -852.421856517 Eh
Zero-point correction 0.202609 Eh
Thermal correction to Energy 0.216255 Eh
Thermal correction to Enthalpy 0.217199 Eh
Thermal correction to Gibbs Free Energy 0.162759 Eh
Sum of electronic and zero-point Energies -852.219248 Eh
Sum of electronic and thermal Energies -852.205602 Eh
Sum of electronic and thermal Enthalpies -852.204658 Eh
Sum of electronic and thermal Free Energies -852.259097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3994 1.0161 0.0021 2.6057

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2331 -108.7913 -113.9172 0.2067 -0.0025 0.0256

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