GENERAL INFO

Title: 000239150
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H7N3O2
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: -851.340680753 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0013 7.1946 -0.9222 7.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7825 -104.8460 -110.9985 -0.0142 0.0172 -0.5919

JOB |

Energies

Energy Value Units
SCF Done: -851.340709212 Eh
Zero-point correction 0.179269 Eh
Thermal correction to Energy 0.194217 Eh
Thermal correction to Enthalpy 0.195161 Eh
Thermal correction to Gibbs Free Energy 0.135609 Eh
Sum of electronic and zero-point Energies -851.161441 Eh
Sum of electronic and thermal Energies -851.146492 Eh
Sum of electronic and thermal Enthalpies -851.145548 Eh
Sum of electronic and thermal Free Energies -851.205100 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -7.2533 -0.0075 7.2533

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7795 -103.6978 -111.0500 0.0043 -0.0068 0.0556

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