GENERAL INFO

Title: 000164774
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100440
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 2 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: -1869.39272094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2235 -3.4278 2.4156 6.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8013 -113.4244 -110.6230 -8.3925 1.4052 7.1738

JOB |

Energies

Energy Value Units
SCF Done: -1869.39265594 Eh
Zero-point correction 0.140037 Eh
Thermal correction to Energy 0.155767 Eh
Thermal correction to Enthalpy 0.156711 Eh
Thermal correction to Gibbs Free Energy 0.093073 Eh
Sum of electronic and zero-point Energies -1869.252618 Eh
Sum of electronic and thermal Energies -1869.236889 Eh
Sum of electronic and thermal Enthalpies -1869.235945 Eh
Sum of electronic and thermal Free Energies -1869.299583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0448 4.1508 -1.4794 6.6983

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9493 -119.2189 -107.8183 10.7418 1.5571 5.8568

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