GENERAL INFO

Title: 000100704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 5 Cl 2 N 1 O 4 S 2
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: -2302.16239892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8370 -4.0376 3.1502 6.3991

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1725 -115.1467 -120.9348 -5.4080 -12.3345 5.2174

JOB |

Energies

Energy Value Units
SCF Done: -2302.16243790 Eh
Zero-point correction 0.108849 Eh
Thermal correction to Energy 0.125797 Eh
Thermal correction to Enthalpy 0.126741 Eh
Thermal correction to Gibbs Free Energy 0.062595 Eh
Sum of electronic and zero-point Energies -2302.053589 Eh
Sum of electronic and thermal Energies -2302.036641 Eh
Sum of electronic and thermal Enthalpies -2302.035697 Eh
Sum of electronic and thermal Free Energies -2302.099843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0054 4.0763 2.8794 6.3993

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3370 -114.9801 -121.1717 -3.2245 12.2884 -6.3962

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