GENERAL INFO

Title: 000255685
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156323
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11Cl2NO3S
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: -1984.98302101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9624 -2.8151 2.1246 3.6558

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3099 -128.6885 -115.3253 -3.0480 -0.7624 1.8414

JOB |

Energies

Energy Value Units
SCF Done: -1984.98301271 Eh
Zero-point correction 0.197363 Eh
Thermal correction to Energy 0.213476 Eh
Thermal correction to Enthalpy 0.214421 Eh
Thermal correction to Gibbs Free Energy 0.152635 Eh
Sum of electronic and zero-point Energies -1984.785649 Eh
Sum of electronic and thermal Energies -1984.769536 Eh
Sum of electronic and thermal Enthalpies -1984.768592 Eh
Sum of electronic and thermal Free Energies -1984.830377 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5304 -1.4602 -3.3092 3.6557

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2683 -114.8705 -129.0971 -0.1615 -4.6060 1.6395

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