GENERAL INFO

Title: 000076523
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48722
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 N 2 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: -1538.34173203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4765 -3.1200 -2.5370 5.3157

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1726 -92.4102 -104.6437 -0.2929 -13.2301 -1.9974

JOB |

Energies

Energy Value Units
SCF Done: -1538.34171473 Eh
Zero-point correction 0.142216 Eh
Thermal correction to Energy 0.157662 Eh
Thermal correction to Enthalpy 0.158606 Eh
Thermal correction to Gibbs Free Energy 0.099319 Eh
Sum of electronic and zero-point Energies -1538.199499 Eh
Sum of electronic and thermal Energies -1538.184053 Eh
Sum of electronic and thermal Enthalpies -1538.183108 Eh
Sum of electronic and thermal Free Energies -1538.242396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2142 3.3481 2.5912 5.3155

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9904 -92.8989 -106.5092 -0.0004 11.7030 -3.2661

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