GENERAL INFO

Title: 000027676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18357
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 4 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: -1807.98750267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3138 0.1874 -0.0007 5.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2957 -73.4553 -91.8037 0.2309 0.0036 0.0082

JOB |

Energies

Energy Value Units
SCF Done: -1807.98750885 Eh
Zero-point correction 0.095865 Eh
Thermal correction to Energy 0.107628 Eh
Thermal correction to Enthalpy 0.108572 Eh
Thermal correction to Gibbs Free Energy 0.055992 Eh
Sum of electronic and zero-point Energies -1807.891644 Eh
Sum of electronic and thermal Energies -1807.879881 Eh
Sum of electronic and thermal Enthalpies -1807.878936 Eh
Sum of electronic and thermal Free Energies -1807.931517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3155 0.1305 -0.0012 5.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8858 -73.4496 -91.8037 0.0041 0.0021 0.0007

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