GENERAL INFO

Title: 000147017
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78316
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 3 Cl 2 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: -1601.73769124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9029 4.0472 -0.0001 4.1467

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4855 -76.3767 -73.1352 -6.1417 0.0004 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1601.73768632 Eh
Zero-point correction 0.066242 Eh
Thermal correction to Energy 0.075764 Eh
Thermal correction to Enthalpy 0.076708 Eh
Thermal correction to Gibbs Free Energy 0.030376 Eh
Sum of electronic and zero-point Energies -1601.671444 Eh
Sum of electronic and thermal Energies -1601.661923 Eh
Sum of electronic and thermal Enthalpies -1601.660978 Eh
Sum of electronic and thermal Free Energies -1601.707311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2263 -3.9609 0.0001 4.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6121 -78.4193 -73.1354 6.6255 -0.0005 -0.0008

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