GENERAL INFO

Title: 000268163
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164618
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: -1434.48067465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9642 -1.7392 2.8373 4.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5451 -100.2049 -119.4512 3.7514 7.1132 1.3106

JOB |

Energies

Energy Value Units
SCF Done: -1434.48068373 Eh
Zero-point correction 0.215478 Eh
Thermal correction to Energy 0.230340 Eh
Thermal correction to Enthalpy 0.231284 Eh
Thermal correction to Gibbs Free Energy 0.171573 Eh
Sum of electronic and zero-point Energies -1434.265206 Eh
Sum of electronic and thermal Energies -1434.250344 Eh
Sum of electronic and thermal Enthalpies -1434.249399 Eh
Sum of electronic and thermal Free Energies -1434.309111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2895 1.6474 -3.4504 4.4566

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4635 -111.5539 -107.3440 -11.6527 5.2968 7.8362

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