GENERAL INFO

Title: 000237760
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H7ClO2S
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: -1431.00896192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2489 2.2095 1.0542 4.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9600 -104.2152 -95.3286 -0.8238 -0.5648 3.6111

JOB |

Energies

Energy Value Units
SCF Done: -1431.00896806 Eh
Zero-point correction 0.148037 Eh
Thermal correction to Energy 0.161522 Eh
Thermal correction to Enthalpy 0.162466 Eh
Thermal correction to Gibbs Free Energy 0.104521 Eh
Sum of electronic and zero-point Energies -1430.860931 Eh
Sum of electronic and thermal Energies -1430.847446 Eh
Sum of electronic and thermal Enthalpies -1430.846502 Eh
Sum of electronic and thermal Free Energies -1430.904447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2580 2.4121 0.3144 4.9039

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6702 -97.6600 -101.8469 1.8439 -0.6821 -5.5390

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