GENERAL INFO

Title: 000028176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 5 Cl 3 N 4 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: -1828.98855759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0493 -2.6231 2.7313 3.9296

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.1945 -92.0109 -83.9787 -0.8614 -1.0816 -5.1477

JOB |

Energies

Energy Value Units
SCF Done: -1828.98856723 Eh
Zero-point correction 0.105233 Eh
Thermal correction to Energy 0.117541 Eh
Thermal correction to Enthalpy 0.118485 Eh
Thermal correction to Gibbs Free Energy 0.064645 Eh
Sum of electronic and zero-point Energies -1828.883334 Eh
Sum of electronic and thermal Energies -1828.871027 Eh
Sum of electronic and thermal Enthalpies -1828.870083 Eh
Sum of electronic and thermal Free Energies -1828.923922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9438 3.5272 -1.4529 3.9297

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4635 -87.5139 -88.6149 3.2581 0.2281 -6.8832

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