GENERAL INFO

Title: 000248845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150267
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18Cl4N2O2S
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: -2926.94241969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6294 1.4025 -1.1539 2.4400

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0194 -153.9687 -178.6254 -12.9569 6.2624 -2.1249

JOB |

Energies

Energy Value Units
SCF Done: -2926.94232434 Eh
Zero-point correction 0.287160 Eh
Thermal correction to Energy 0.312334 Eh
Thermal correction to Enthalpy 0.313278 Eh
Thermal correction to Gibbs Free Energy 0.223682 Eh
Sum of electronic and zero-point Energies -2926.655165 Eh
Sum of electronic and thermal Energies -2926.629990 Eh
Sum of electronic and thermal Enthalpies -2926.629046 Eh
Sum of electronic and thermal Free Energies -2926.718643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2472 1.7595 1.1408 2.4399

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.0547 -148.8263 -178.6565 7.8322 5.6277 3.8581

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