GENERAL INFO

Title: 000044116
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 12 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: -2257.36280636 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4736 -1.5707 -1.3784 5.8590

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1172 -118.8653 -120.6799 4.9849 2.5165 -4.0899

JOB |

Energies

Energy Value Units
SCF Done: -2257.36282371 Eh
Zero-point correction 0.196608 Eh
Thermal correction to Energy 0.213966 Eh
Thermal correction to Enthalpy 0.214910 Eh
Thermal correction to Gibbs Free Energy 0.148570 Eh
Sum of electronic and zero-point Energies -2257.166216 Eh
Sum of electronic and thermal Energies -2257.148857 Eh
Sum of electronic and thermal Enthalpies -2257.147913 Eh
Sum of electronic and thermal Free Energies -2257.214254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4070 1.1456 -1.9424 5.8584

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2872 -117.3582 -122.1578 5.4638 -4.5946 3.2177

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