GENERAL INFO

Title: 000235205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19ClO2S
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: -1400.16965204 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0907 -1.3626 -0.3889 1.4199

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3961 -98.6569 -102.0291 -5.2957 6.0502 2.9895

JOB |

Energies

Energy Value Units
SCF Done: -1400.16966005 Eh
Zero-point correction 0.275305 Eh
Thermal correction to Energy 0.293711 Eh
Thermal correction to Enthalpy 0.294655 Eh
Thermal correction to Gibbs Free Energy 0.223169 Eh
Sum of electronic and zero-point Energies -1399.894356 Eh
Sum of electronic and thermal Energies -1399.875949 Eh
Sum of electronic and thermal Enthalpies -1399.875005 Eh
Sum of electronic and thermal Free Energies -1399.946491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2661 -1.1840 0.7383 1.4204

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5139 -104.5046 -100.1579 7.5278 3.4344 -4.3181

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