GENERAL INFO

Title: 000280809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C3H4Cl3N3O
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: -1735.65056902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8018 6.1408 1.2659 7.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1156 -74.7755 -81.1556 13.3256 2.8922 0.3368

JOB |

Energies

Energy Value Units
SCF Done: -1735.65056049 Eh
Zero-point correction 0.081073 Eh
Thermal correction to Energy 0.092621 Eh
Thermal correction to Enthalpy 0.093565 Eh
Thermal correction to Gibbs Free Energy 0.041086 Eh
Sum of electronic and zero-point Energies -1735.569488 Eh
Sum of electronic and thermal Energies -1735.557940 Eh
Sum of electronic and thermal Enthalpies -1735.556996 Eh
Sum of electronic and thermal Free Energies -1735.609475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9316 -6.1882 0.1213 7.3325

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0804 -75.0567 -80.9646 -18.0509 -0.0971 -0.2178

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