GENERAL INFO

Title: 000290471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H10ClN3O2
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: -1198.88267963 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6443 7.8829 -0.0012 8.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5112 -97.6292 -109.6605 -11.2595 -0.0013 -0.0052

JOB |

Energies

Energy Value Units
SCF Done: -1198.88266676 Eh
Zero-point correction 0.195610 Eh
Thermal correction to Energy 0.211580 Eh
Thermal correction to Enthalpy 0.212524 Eh
Thermal correction to Gibbs Free Energy 0.148957 Eh
Sum of electronic and zero-point Energies -1198.687056 Eh
Sum of electronic and thermal Energies -1198.671087 Eh
Sum of electronic and thermal Enthalpies -1198.670143 Eh
Sum of electronic and thermal Free Energies -1198.733710 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7876 7.8152 -0.0012 8.6846

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2379 -97.6341 -109.6603 -14.3386 -0.0013 -0.0040

Report data Creative Commons License
This HTML file Creative Commons License