GENERAL INFO

Title: 000062898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8 Cl 3 N 1 O 2 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: -2291.90840310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7762 0.0197 -4.4758 4.8154

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9853 -118.0669 -123.0101 -9.5134 11.9660 0.1042

JOB |

Energies

Energy Value Units
SCF Done: -2291.90841176 Eh
Zero-point correction 0.147228 Eh
Thermal correction to Energy 0.164190 Eh
Thermal correction to Enthalpy 0.165134 Eh
Thermal correction to Gibbs Free Energy 0.099824 Eh
Sum of electronic and zero-point Energies -2291.761184 Eh
Sum of electronic and thermal Energies -2291.744222 Eh
Sum of electronic and thermal Enthalpies -2291.743278 Eh
Sum of electronic and thermal Free Energies -2291.808588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5134 -1.1019 -4.4367 4.8155

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0943 -115.6553 -122.2201 -11.9365 -10.4233 0.3692

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