GENERAL INFO

Title: 000284426
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179946
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15ClO2S
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: -1435.67424634 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1946 -0.2148 -3.8892 4.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.1497 -104.5231 -106.5184 0.1457 0.3291 -0.1315

JOB |

Energies

Energy Value Units
SCF Done: -1435.67423680 Eh
Zero-point correction 0.236042 Eh
Thermal correction to Energy 0.253106 Eh
Thermal correction to Enthalpy 0.254050 Eh
Thermal correction to Gibbs Free Energy 0.186479 Eh
Sum of electronic and zero-point Energies -1435.438195 Eh
Sum of electronic and thermal Energies -1435.421131 Eh
Sum of electronic and thermal Enthalpies -1435.420187 Eh
Sum of electronic and thermal Free Energies -1435.487758 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1822 -0.1690 3.8985 4.4709

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0849 -104.5163 -106.4383 -0.2570 3.0738 0.0662

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