GENERAL INFO

Title: 000162609
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101280
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 Cl 2 N 1 O 4 S 1
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: -2176.89789715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3619 -1.5611 2.1146 3.5337

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3884 -146.4068 -148.6411 -13.2551 17.4014 2.9982

JOB |

Energies

Energy Value Units
SCF Done: -2176.89787099 Eh
Zero-point correction 0.263063 Eh
Thermal correction to Energy 0.286195 Eh
Thermal correction to Enthalpy 0.287139 Eh
Thermal correction to Gibbs Free Energy 0.204417 Eh
Sum of electronic and zero-point Energies -2176.634808 Eh
Sum of electronic and thermal Energies -2176.611676 Eh
Sum of electronic and thermal Enthalpies -2176.610732 Eh
Sum of electronic and thermal Free Energies -2176.693454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9513 1.4576 1.2857 3.5338

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.2457 -144.2673 -142.1163 13.5287 11.3962 1.2327

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