GENERAL INFO

Title: 000091397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 4 Cl 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: -1849.05376028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4359 1.4685 1.3792 3.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2911 -98.6712 -98.7303 6.6054 -9.3597 0.1395

JOB |

Energies

Energy Value Units
SCF Done: -1849.05375128 Eh
Zero-point correction 0.092766 Eh
Thermal correction to Energy 0.106413 Eh
Thermal correction to Enthalpy 0.107358 Eh
Thermal correction to Gibbs Free Energy 0.051182 Eh
Sum of electronic and zero-point Energies -1848.960985 Eh
Sum of electronic and thermal Energies -1848.947338 Eh
Sum of electronic and thermal Enthalpies -1848.946394 Eh
Sum of electronic and thermal Free Energies -1849.002569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3874 -1.4565 1.4734 3.1611

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7630 -98.6671 -99.1858 6.5731 9.3579 -0.0696

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