GENERAL INFO

Title: 000290406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H11N3O2
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: -891.774493774 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3099 -0.7115 4.1510 4.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4544 -118.8806 -127.7028 4.1381 13.5744 16.7608

JOB |

Energies

Energy Value Units
SCF Done: -891.774481671 Eh
Zero-point correction 0.230222 Eh
Thermal correction to Energy 0.246383 Eh
Thermal correction to Enthalpy 0.247327 Eh
Thermal correction to Gibbs Free Energy 0.186298 Eh
Sum of electronic and zero-point Energies -891.544259 Eh
Sum of electronic and thermal Energies -891.528099 Eh
Sum of electronic and thermal Enthalpies -891.527155 Eh
Sum of electronic and thermal Free Energies -891.588184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2263 -4.1341 0.9269 4.4106

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9350 -125.8974 -120.5823 14.4617 2.1062 16.8656

Report data Creative Commons License
This HTML file Creative Commons License