GENERAL INFO

Title: 000032628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -1946.45978144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2315 4.3828 0.3331 5.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.9837 -117.2429 -109.5943 -6.4968 0.0635 -0.9702

JOB |

Energies

Energy Value Units
SCF Done: -1946.45974458 Eh
Zero-point correction 0.169988 Eh
Thermal correction to Energy 0.186391 Eh
Thermal correction to Enthalpy 0.187335 Eh
Thermal correction to Gibbs Free Energy 0.122801 Eh
Sum of electronic and zero-point Energies -1946.289757 Eh
Sum of electronic and thermal Energies -1946.273354 Eh
Sum of electronic and thermal Enthalpies -1946.272410 Eh
Sum of electronic and thermal Free Energies -1946.336943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3168 -1.1784 -0.3138 5.4549

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5470 -110.1714 -109.5540 -8.6456 0.4262 0.1822

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