GENERAL INFO

Title: 000032666
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100249
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 3 N 4
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: -1870.42245874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4288 0.4271 0.2683 5.4522

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.7876 -96.4925 -102.5631 -5.7750 0.2160 0.3265

JOB |

Energies

Energy Value Units
SCF Done: -1870.42239037 Eh
Zero-point correction 0.160029 Eh
Thermal correction to Energy 0.175666 Eh
Thermal correction to Enthalpy 0.176611 Eh
Thermal correction to Gibbs Free Energy 0.114434 Eh
Sum of electronic and zero-point Energies -1870.262362 Eh
Sum of electronic and thermal Energies -1870.246724 Eh
Sum of electronic and thermal Enthalpies -1870.245780 Eh
Sum of electronic and thermal Free Energies -1870.307957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3962 -0.7743 -0.0559 5.4518

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4395 -95.9956 -102.5416 5.1561 -0.1957 -0.0064

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