GENERAL INFO

Title: 000035629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 2 Cl 5 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: -2882.72597925 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5111 0.0140 0.1843 1.5224

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.6389 -139.0992 -134.4967 2.4265 -2.7810 -5.9897

JOB |

Energies

Energy Value Units
SCF Done: -2882.72601009 Eh
Zero-point correction 0.096812 Eh
Thermal correction to Energy 0.113156 Eh
Thermal correction to Enthalpy 0.114100 Eh
Thermal correction to Gibbs Free Energy 0.049223 Eh
Sum of electronic and zero-point Energies -2882.629198 Eh
Sum of electronic and thermal Energies -2882.612854 Eh
Sum of electronic and thermal Enthalpies -2882.611910 Eh
Sum of electronic and thermal Free Energies -2882.676787 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4992 0.2502 0.0782 1.5220

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3361 -136.0257 -137.2252 -1.4714 -2.1310 6.5851

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