GENERAL INFO

Title: 000208314
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14 Cl 1 N 1 O 3 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: -1564.87889771 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3990 -0.8109 2.1572 6.8013

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6129 -140.2478 -113.3040 16.0551 4.5189 1.4921

JOB |

Energies

Energy Value Units
SCF Done: -1564.87892784 Eh
Zero-point correction 0.230497 Eh
Thermal correction to Energy 0.249935 Eh
Thermal correction to Enthalpy 0.250879 Eh
Thermal correction to Gibbs Free Energy 0.177256 Eh
Sum of electronic and zero-point Energies -1564.648431 Eh
Sum of electronic and thermal Energies -1564.628993 Eh
Sum of electronic and thermal Enthalpies -1564.628049 Eh
Sum of electronic and thermal Free Energies -1564.701672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.0592 2.3119 -2.0460 6.8003

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8673 -128.5771 -113.4446 -20.6988 3.0649 6.8177

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