GENERAL INFO

Title: 000035580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24329
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 7 Cl 6 N 3 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: -3307.62910525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8730 -0.2077 0.0007 4.8774

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.0186 -156.1523 -142.6209 2.9388 -0.0090 0.0247

JOB |

Energies

Energy Value Units
SCF Done: -3307.62912809 Eh
Zero-point correction 0.146734 Eh
Thermal correction to Energy 0.166850 Eh
Thermal correction to Enthalpy 0.167794 Eh
Thermal correction to Gibbs Free Energy 0.092058 Eh
Sum of electronic and zero-point Energies -3307.482394 Eh
Sum of electronic and thermal Energies -3307.462278 Eh
Sum of electronic and thermal Enthalpies -3307.461334 Eh
Sum of electronic and thermal Free Energies -3307.537070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6552 -1.4552 0.0006 4.8773

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0082 -152.3604 -142.6226 9.7420 -0.0067 0.0031

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