GENERAL INFO

Title: 000035084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26726
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 6 Cl 6 N 6 O 3
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: -3659.49807834 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1487 5.5452 0.0032 7.5669

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.3212 -161.4295 -178.8574 3.3463 0.0131 -0.0259

JOB |

Energies

Energy Value Units
SCF Done: -3659.49805517 Eh
Zero-point correction 0.167480 Eh
Thermal correction to Energy 0.188995 Eh
Thermal correction to Enthalpy 0.189939 Eh
Thermal correction to Gibbs Free Energy 0.111322 Eh
Sum of electronic and zero-point Energies -3659.330575 Eh
Sum of electronic and thermal Energies -3659.309060 Eh
Sum of electronic and thermal Enthalpies -3659.308116 Eh
Sum of electronic and thermal Free Energies -3659.386733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9195 -5.7490 -0.0032 7.5665

Quadrupole moment

XX YY ZZ XY XZ YZ
-225.1957 -160.8838 -178.8572 -1.0820 -0.0156 -0.0236

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