GENERAL INFO

Title: 000035575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24330
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 3 N 3 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: -1929.52797777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5231 0.0531 -0.2005 2.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.2425 -106.4355 -106.7991 12.4437 -1.9646 0.0291

JOB |

Energies

Energy Value Units
SCF Done: -1929.52802732 Eh
Zero-point correction 0.174798 Eh
Thermal correction to Energy 0.191477 Eh
Thermal correction to Enthalpy 0.192421 Eh
Thermal correction to Gibbs Free Energy 0.127790 Eh
Sum of electronic and zero-point Energies -1929.353229 Eh
Sum of electronic and thermal Energies -1929.336550 Eh
Sum of electronic and thermal Enthalpies -1929.335606 Eh
Sum of electronic and thermal Free Energies -1929.400237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5108 -0.2808 -0.1616 2.5316

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1926 -103.2245 -106.7242 11.1833 -0.5872 -0.2682

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