GENERAL INFO

Title: 000269242
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163765
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClN3O3
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: -1234.71418929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3474 -1.3886 1.4601 3.9070

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2167 -96.9610 -103.6047 -6.7440 2.4301 2.2528

JOB |

Energies

Energy Value Units
SCF Done: -1234.71419285 Eh
Zero-point correction 0.171762 Eh
Thermal correction to Energy 0.186731 Eh
Thermal correction to Enthalpy 0.187676 Eh
Thermal correction to Gibbs Free Energy 0.128508 Eh
Sum of electronic and zero-point Energies -1234.542430 Eh
Sum of electronic and thermal Energies -1234.527462 Eh
Sum of electronic and thermal Enthalpies -1234.526517 Eh
Sum of electronic and thermal Free Energies -1234.585684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2656 1.7066 1.2998 3.9072

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0045 -96.6188 -102.7313 -5.1487 -1.0930 -2.6216

Report data Creative Commons License
This HTML file Creative Commons License