GENERAL INFO

Title: 000007323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -1903.07135533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6707 -4.7493 -0.2084 5.0389

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6157 -101.0368 -104.1306 -3.5320 -0.2609 0.1078

JOB |

Energies

Energy Value Units
SCF Done: -1903.07130430 Eh
Zero-point correction 0.087531 Eh
Thermal correction to Energy 0.100495 Eh
Thermal correction to Enthalpy 0.101439 Eh
Thermal correction to Gibbs Free Energy 0.045977 Eh
Sum of electronic and zero-point Energies -1902.983773 Eh
Sum of electronic and thermal Energies -1902.970809 Eh
Sum of electronic and thermal Enthalpies -1902.969865 Eh
Sum of electronic and thermal Free Energies -1903.025327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2268 -4.5187 -0.1395 5.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2318 -102.9786 -104.2278 -7.3984 -2.1005 0.2679

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