GENERAL INFO

Title: 000032876
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 13 Cl 1 O 2 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: -1434.61750830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3809 -1.3859 0.3952 3.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.4319 -99.4503 -104.3081 4.9707 -1.2776 -4.8708

JOB |

Energies

Energy Value Units
SCF Done: -1434.61748709 Eh
Zero-point correction 0.213325 Eh
Thermal correction to Energy 0.229986 Eh
Thermal correction to Enthalpy 0.230930 Eh
Thermal correction to Gibbs Free Energy 0.166108 Eh
Sum of electronic and zero-point Energies -1434.404162 Eh
Sum of electronic and thermal Energies -1434.387501 Eh
Sum of electronic and thermal Enthalpies -1434.386557 Eh
Sum of electronic and thermal Free Energies -1434.451379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4584 -1.2356 0.1617 3.6760

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2450 -98.5719 -106.1994 -4.9500 0.3692 2.7970

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