GENERAL INFO

Title: 000210368
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122364
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: -2078.43775692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3590 -1.2541 -0.2548 1.8667

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.5883 -140.1507 -141.3226 -26.5284 -6.1928 3.0466

JOB |

Energies

Energy Value Units
SCF Done: -2078.43775886 Eh
Zero-point correction 0.287227 Eh
Thermal correction to Energy 0.311433 Eh
Thermal correction to Enthalpy 0.312377 Eh
Thermal correction to Gibbs Free Energy 0.226467 Eh
Sum of electronic and zero-point Energies -2078.150532 Eh
Sum of electronic and thermal Energies -2078.126326 Eh
Sum of electronic and thermal Enthalpies -2078.125382 Eh
Sum of electronic and thermal Free Energies -2078.211292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3305 1.2988 0.1688 1.8670

Quadrupole moment

XX YY ZZ XY XZ YZ
-209.4051 -138.2173 -141.7322 26.2865 2.9620 3.3345

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