GENERAL INFO

Title: 000005543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 Cl 3 N 1 O 1 S 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: -2297.83796016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3485 1.8637 -0.4614 4.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0400 -125.7119 -124.9790 4.2244 3.6689 0.5924

JOB |

Energies

Energy Value Units
SCF Done: -2297.83790281 Eh
Zero-point correction 0.244807 Eh
Thermal correction to Energy 0.265208 Eh
Thermal correction to Enthalpy 0.266152 Eh
Thermal correction to Gibbs Free Energy 0.192794 Eh
Sum of electronic and zero-point Energies -2297.593095 Eh
Sum of electronic and thermal Energies -2297.572695 Eh
Sum of electronic and thermal Enthalpies -2297.571751 Eh
Sum of electronic and thermal Free Energies -2297.645109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4447 -1.2880 1.0891 4.7540

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8838 -125.7692 -124.5545 1.0172 -6.0694 0.8203

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