GENERAL INFO

Title: 000225339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12ClNO3S2
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: -1809.58353568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4737 0.0762 -4.2263 7.7315

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6183 -107.2564 -102.2450 19.3484 -13.1210 -6.9303

JOB |

Energies

Energy Value Units
SCF Done: -1809.58354726 Eh
Zero-point correction 0.189204 Eh
Thermal correction to Energy 0.207408 Eh
Thermal correction to Enthalpy 0.208353 Eh
Thermal correction to Gibbs Free Energy 0.137880 Eh
Sum of electronic and zero-point Energies -1809.394343 Eh
Sum of electronic and thermal Energies -1809.376139 Eh
Sum of electronic and thermal Enthalpies -1809.375195 Eh
Sum of electronic and thermal Free Energies -1809.445668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1214 0.3667 4.7081 7.7313

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9497 -115.4705 -97.9472 -5.7506 12.0879 -0.5717

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