GENERAL INFO

Title: 000035628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 4 Cl 3 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: -1963.97878960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7728 0.1765 -0.0010 1.7816

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0336 -121.1564 -100.3254 0.9542 0.0009 -0.0023

JOB |

Energies

Energy Value Units
SCF Done: -1963.97877689 Eh
Zero-point correction 0.115972 Eh
Thermal correction to Energy 0.128875 Eh
Thermal correction to Enthalpy 0.129819 Eh
Thermal correction to Gibbs Free Energy 0.073937 Eh
Sum of electronic and zero-point Energies -1963.862805 Eh
Sum of electronic and thermal Energies -1963.849902 Eh
Sum of electronic and thermal Enthalpies -1963.848957 Eh
Sum of electronic and thermal Free Energies -1963.904840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7684 -0.2153 -0.0007 1.7815

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6552 -121.0324 -100.3256 1.2369 0.0024 0.0094

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