GENERAL INFO

Title: 000190203
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116578
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 9 Cl 2 N 1 O 3 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: -1869.81584852 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7486 -1.3712 2.5931 3.4149

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7617 -103.6509 -100.1316 2.2902 -10.4994 -0.1599

JOB |

Energies

Energy Value Units
SCF Done: -1869.81574998 Eh
Zero-point correction 0.156652 Eh
Thermal correction to Energy 0.173281 Eh
Thermal correction to Enthalpy 0.174225 Eh
Thermal correction to Gibbs Free Energy 0.106941 Eh
Sum of electronic and zero-point Energies -1869.659098 Eh
Sum of electronic and thermal Energies -1869.642469 Eh
Sum of electronic and thermal Enthalpies -1869.641525 Eh
Sum of electronic and thermal Free Energies -1869.708809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2660 0.7209 3.0895 3.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6476 -104.0360 -98.0183 -3.1945 10.2798 1.1546

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