GENERAL INFO

Title: 000033834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 12 Cl 3 N 5
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: -1964.98330089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3788 4.6637 0.2298 5.2404

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5361 -110.9173 -116.6363 -9.4056 -0.8543 0.5839

JOB |

Energies

Energy Value Units
SCF Done: -1964.98328583 Eh
Zero-point correction 0.205938 Eh
Thermal correction to Energy 0.223870 Eh
Thermal correction to Enthalpy 0.224814 Eh
Thermal correction to Gibbs Free Energy 0.156896 Eh
Sum of electronic and zero-point Energies -1964.777348 Eh
Sum of electronic and thermal Energies -1964.759416 Eh
Sum of electronic and thermal Enthalpies -1964.758472 Eh
Sum of electronic and thermal Free Energies -1964.826390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4258 3.9652 -0.0216 5.2402

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9260 -102.7294 -116.6512 -7.8632 -0.5694 0.7615

Report data Creative Commons License
This HTML file Creative Commons License