GENERAL INFO

Title: 000079853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51025
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 3 Cl 2 N 1 O 4 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: -1941.23820918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3385 5.1112 -0.2072 6.7075

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.0588 -103.6778 -110.6811 -10.6412 0.1413 0.8195

JOB |

Energies

Energy Value Units
SCF Done: -1941.23815056 Eh
Zero-point correction 0.095770 Eh
Thermal correction to Energy 0.109618 Eh
Thermal correction to Enthalpy 0.110562 Eh
Thermal correction to Gibbs Free Energy 0.053775 Eh
Sum of electronic and zero-point Energies -1941.142380 Eh
Sum of electronic and thermal Energies -1941.128532 Eh
Sum of electronic and thermal Enthalpies -1941.127588 Eh
Sum of electronic and thermal Free Energies -1941.184376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3056 5.1411 0.1490 6.7076

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.7005 -104.3815 -110.7354 -13.2713 1.6544 1.0872

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