GENERAL INFO

Title: 000210367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18 Cl 1 N 1 O 4 S 2
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: -2078.43400736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2364 1.6470 -0.1212 3.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7932 -143.6651 -141.7812 26.3540 0.2791 2.7623

JOB |

Energies

Energy Value Units
SCF Done: -2078.43399591 Eh
Zero-point correction 0.287341 Eh
Thermal correction to Energy 0.311500 Eh
Thermal correction to Enthalpy 0.312444 Eh
Thermal correction to Gibbs Free Energy 0.226788 Eh
Sum of electronic and zero-point Energies -2078.146655 Eh
Sum of electronic and thermal Energies -2078.122496 Eh
Sum of electronic and thermal Enthalpies -2078.121552 Eh
Sum of electronic and thermal Free Energies -2078.207208 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1636 -1.7729 0.2228 3.6334

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.1218 -141.8326 -140.7840 26.0412 -3.1871 -3.2136

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