GENERAL INFO

Title: 000254365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157421
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H11N3O
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: -854.699004144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3933 0.8538 0.0593 2.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7979 -110.0342 -118.9162 11.0210 0.6875 0.4350

JOB |

Energies

Energy Value Units
SCF Done: -854.698996224 Eh
Zero-point correction 0.232230 Eh
Thermal correction to Energy 0.247074 Eh
Thermal correction to Enthalpy 0.248018 Eh
Thermal correction to Gibbs Free Energy 0.190291 Eh
Sum of electronic and zero-point Energies -854.466766 Eh
Sum of electronic and thermal Energies -854.451922 Eh
Sum of electronic and thermal Enthalpies -854.450978 Eh
Sum of electronic and thermal Free Energies -854.508705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4025 -0.8297 0.0114 2.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8632 -109.6765 -118.9361 -10.9790 0.0315 0.0202

Report data Creative Commons License
This HTML file Creative Commons License