GENERAL INFO

Title: 000268645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164257
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H9N3O
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: -777.315819893 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1395 -1.7264 -0.0716 4.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.3158 -95.3530 -105.5975 -4.1003 -2.3449 -1.9774

JOB |

Energies

Energy Value Units
SCF Done: -777.315826845 Eh
Zero-point correction 0.193928 Eh
Thermal correction to Energy 0.209513 Eh
Thermal correction to Enthalpy 0.210457 Eh
Thermal correction to Gibbs Free Energy 0.150147 Eh
Sum of electronic and zero-point Energies -777.121899 Eh
Sum of electronic and thermal Energies -777.106314 Eh
Sum of electronic and thermal Enthalpies -777.105370 Eh
Sum of electronic and thermal Free Energies -777.165680 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3928 -0.9078 -0.0020 4.4856

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.0641 -94.8445 -105.6996 -5.2183 0.0076 -0.0187

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