GENERAL INFO

Title: 000279400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175494
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H21Cl2NO4S
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: -2599.11291049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9168 -0.1897 -0.8418 1.2590

Quadrupole moment

XX YY ZZ XY XZ YZ
-210.2335 -208.4869 -205.4457 -0.9018 23.7711 8.4719

JOB |

Energies

Energy Value Units
SCF Done: -2599.11280626 Eh
Zero-point correction 0.394276 Eh
Thermal correction to Energy 0.425279 Eh
Thermal correction to Enthalpy 0.426224 Eh
Thermal correction to Gibbs Free Energy 0.323618 Eh
Sum of electronic and zero-point Energies -2598.718531 Eh
Sum of electronic and thermal Energies -2598.687527 Eh
Sum of electronic and thermal Enthalpies -2598.686583 Eh
Sum of electronic and thermal Free Energies -2598.789189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8059 0.1610 0.9540 1.2591

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.7294 -210.3143 -198.7801 4.0266 -22.0326 8.9499

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