GENERAL INFO

Title: 000244113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147184
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H9N3O3
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: -965.674391588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7371 5.1743 0.2680 7.0203

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8047 -134.4327 -121.1456 16.5037 1.1731 -0.1289

JOB |

Energies

Energy Value Units
SCF Done: -965.674381876 Eh
Zero-point correction 0.211042 Eh
Thermal correction to Energy 0.227543 Eh
Thermal correction to Enthalpy 0.228488 Eh
Thermal correction to Gibbs Free Energy 0.163986 Eh
Sum of electronic and zero-point Energies -965.463340 Eh
Sum of electronic and thermal Energies -965.446839 Eh
Sum of electronic and thermal Enthalpies -965.445894 Eh
Sum of electronic and thermal Free Energies -965.510396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7772 -5.1439 -0.0587 7.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2734 -134.7478 -121.1783 16.3574 -0.1963 -0.6318

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