GENERAL INFO

Title: 000069594
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49840
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 7 Cl 1 N 2 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: -1898.04715325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3690 -2.8336 5.8234 6.4867

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1724 -109.8309 -114.0133 2.1209 1.8888 8.3748

JOB |

Energies

Energy Value Units
SCF Done: -1898.04712963 Eh
Zero-point correction 0.133467 Eh
Thermal correction to Energy 0.150699 Eh
Thermal correction to Enthalpy 0.151643 Eh
Thermal correction to Gibbs Free Energy 0.087761 Eh
Sum of electronic and zero-point Energies -1897.913662 Eh
Sum of electronic and thermal Energies -1897.896430 Eh
Sum of electronic and thermal Enthalpies -1897.895486 Eh
Sum of electronic and thermal Free Energies -1897.959368 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6353 3.0187 5.7064 6.4868

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3664 -110.2190 -114.0826 1.4216 -2.9830 -8.4610

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