GENERAL INFO

Title: 000033390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21867
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: -1964.98191426 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1872 5.4677 0.0017 5.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2405 -116.8715 -116.4020 -0.2748 0.0546 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -1964.98189789 Eh
Zero-point correction 0.206120 Eh
Thermal correction to Energy 0.223233 Eh
Thermal correction to Enthalpy 0.224177 Eh
Thermal correction to Gibbs Free Energy 0.157980 Eh
Sum of electronic and zero-point Energies -1964.775778 Eh
Sum of electronic and thermal Energies -1964.758665 Eh
Sum of electronic and thermal Enthalpies -1964.757721 Eh
Sum of electronic and thermal Free Energies -1964.823918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4507 -5.4522 -0.0017 5.4708

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2876 -110.9109 -116.4021 0.9935 -0.0598 -0.0033

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