GENERAL INFO

Title: 000130894
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75437
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: -1869.81584257 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7791 -1.3226 2.6144 3.4278

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7603 -103.6248 -100.1308 2.2288 -10.5665 -0.0566

JOB |

Energies

Energy Value Units
SCF Done: -1869.81574590 Eh
Zero-point correction 0.156626 Eh
Thermal correction to Energy 0.172331 Eh
Thermal correction to Enthalpy 0.173276 Eh
Thermal correction to Gibbs Free Energy 0.110422 Eh
Sum of electronic and zero-point Energies -1869.659119 Eh
Sum of electronic and thermal Energies -1869.643414 Eh
Sum of electronic and thermal Enthalpies -1869.642470 Eh
Sum of electronic and thermal Free Energies -1869.705324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2917 0.7291 3.0912 3.4286

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6305 -103.9871 -98.0493 -3.1730 10.3360 1.1807

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