GENERAL INFO

Title: 000088919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 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: -1563.88758173 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5290 -0.7679 3.3144 4.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1784 -108.6418 -115.2617 8.7095 -12.1986 2.2274

JOB |

Energies

Energy Value Units
SCF Done: -1563.88748984 Eh
Zero-point correction 0.212649 Eh
Thermal correction to Energy 0.230556 Eh
Thermal correction to Enthalpy 0.231500 Eh
Thermal correction to Gibbs Free Energy 0.163157 Eh
Sum of electronic and zero-point Energies -1563.674841 Eh
Sum of electronic and thermal Energies -1563.656934 Eh
Sum of electronic and thermal Enthalpies -1563.655990 Eh
Sum of electronic and thermal Free Energies -1563.724333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4998 1.0801 -3.2496 4.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6303 -106.5538 -116.2814 -7.5745 13.5754 0.7296

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