GENERAL INFO

Title: 000199069
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 1 N 6 O 1
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: -1288.33656466 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5611 4.4885 -4.1813 6.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4887 -118.3092 -116.0848 -10.5253 1.6167 8.3533

JOB |

Energies

Energy Value Units
SCF Done: -1288.33657535 Eh
Zero-point correction 0.215234 Eh
Thermal correction to Energy 0.233184 Eh
Thermal correction to Enthalpy 0.234128 Eh
Thermal correction to Gibbs Free Energy 0.166480 Eh
Sum of electronic and zero-point Energies -1288.121341 Eh
Sum of electronic and thermal Energies -1288.103392 Eh
Sum of electronic and thermal Enthalpies -1288.102447 Eh
Sum of electronic and thermal Free Energies -1288.170096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2230 5.3549 2.5398 6.3299

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7711 -122.9353 -110.0780 9.9912 -2.0055 -5.4463

Report data Creative Commons License
This HTML file Creative Commons License