GENERAL INFO

Title: 000284522
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179856
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13ClO2S
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: -1434.48297646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3143 -1.5817 -1.7147 4.0530

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0584 -120.6754 -102.9632 6.4066 1.2000 -3.1303

JOB |

Energies

Energy Value Units
SCF Done: -1434.48297725 Eh
Zero-point correction 0.214967 Eh
Thermal correction to Energy 0.230065 Eh
Thermal correction to Enthalpy 0.231009 Eh
Thermal correction to Gibbs Free Energy 0.170869 Eh
Sum of electronic and zero-point Energies -1434.268011 Eh
Sum of electronic and thermal Energies -1434.252912 Eh
Sum of electronic and thermal Enthalpies -1434.251968 Eh
Sum of electronic and thermal Free Energies -1434.312109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0595 2.3312 -1.2779 4.0532

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7263 -119.9185 -102.8033 8.9911 -0.2237 -3.5840

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