GENERAL INFO

Title: 000048044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 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: -1583.52806588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8617 -3.5077 0.0149 3.9711

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3806 -133.5621 -111.3407 -0.0201 -0.0304 0.0010

JOB |

Energies

Energy Value Units
SCF Done: -1583.52806826 Eh
Zero-point correction 0.196424 Eh
Thermal correction to Energy 0.213980 Eh
Thermal correction to Enthalpy 0.214924 Eh
Thermal correction to Gibbs Free Energy 0.147988 Eh
Sum of electronic and zero-point Energies -1583.331644 Eh
Sum of electronic and thermal Energies -1583.314089 Eh
Sum of electronic and thermal Enthalpies -1583.313144 Eh
Sum of electronic and thermal Free Energies -1583.380080 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7055 -3.5860 0.0100 3.9709

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5873 -133.4563 -111.3402 2.9843 -0.0421 -0.0385

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