GENERAL INFO

Title: 000260627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10Cl3N3O
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: -1967.65072661 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6041 1.7961 -0.1909 1.9046

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0264 -117.8085 -118.0554 2.7086 4.2947 -3.3676

JOB |

Energies

Energy Value Units
SCF Done: -1967.65071928 Eh
Zero-point correction 0.186102 Eh
Thermal correction to Energy 0.202910 Eh
Thermal correction to Enthalpy 0.203854 Eh
Thermal correction to Gibbs Free Energy 0.138637 Eh
Sum of electronic and zero-point Energies -1967.464617 Eh
Sum of electronic and thermal Energies -1967.447809 Eh
Sum of electronic and thermal Enthalpies -1967.446865 Eh
Sum of electronic and thermal Free Energies -1967.512082 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7203 -1.7273 0.3541 1.9047

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5444 -118.2230 -117.4298 -4.4393 -4.2416 -3.0603

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