GENERAL INFO

Title: 000279903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175050
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H9N3O2
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: -814.433726490 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2072 -2.5440 -0.1800 3.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3549 -115.0960 -103.8322 -19.9370 -2.7174 -4.9014

JOB |

Energies

Energy Value Units
SCF Done: -814.433727977 Eh
Zero-point correction 0.196540 Eh
Thermal correction to Energy 0.210297 Eh
Thermal correction to Enthalpy 0.211241 Eh
Thermal correction to Gibbs Free Energy 0.155189 Eh
Sum of electronic and zero-point Energies -814.237188 Eh
Sum of electronic and thermal Energies -814.223431 Eh
Sum of electronic and thermal Enthalpies -814.222487 Eh
Sum of electronic and thermal Free Energies -814.278539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2089 -2.5411 0.2000 3.3729

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4698 -115.0094 -103.8792 19.9921 -2.5884 4.9458

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