GENERAL INFO

Title: 000234465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138166
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17Cl2NO3S
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: -2140.99986853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3957 -1.2734 -2.3741 6.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.1782 -151.4432 -152.1286 -8.0724 -4.4647 2.2369

JOB |

Energies

Energy Value Units
SCF Done: -2140.99989835 Eh
Zero-point correction 0.287645 Eh
Thermal correction to Energy 0.310788 Eh
Thermal correction to Enthalpy 0.311732 Eh
Thermal correction to Gibbs Free Energy 0.230316 Eh
Sum of electronic and zero-point Energies -2140.712254 Eh
Sum of electronic and thermal Energies -2140.689111 Eh
Sum of electronic and thermal Enthalpies -2140.688167 Eh
Sum of electronic and thermal Free Energies -2140.769582 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5049 1.6197 -1.8560 6.0309

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.1773 -150.8789 -152.6895 -9.1970 3.5143 -1.9869

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