GENERAL INFO

Title: 000233710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138554
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H15ClO2S
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: -1321.66520370 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5413 0.9551 2.8716 3.3962

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3532 -83.1721 -93.7117 3.1848 8.7587 5.5454

JOB |

Energies

Energy Value Units
SCF Done: -1321.66527032 Eh
Zero-point correction 0.219944 Eh
Thermal correction to Energy 0.235346 Eh
Thermal correction to Enthalpy 0.236290 Eh
Thermal correction to Gibbs Free Energy 0.173912 Eh
Sum of electronic and zero-point Energies -1321.445326 Eh
Sum of electronic and thermal Energies -1321.429924 Eh
Sum of electronic and thermal Enthalpies -1321.428980 Eh
Sum of electronic and thermal Free Energies -1321.491359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6317 2.9766 -0.0815 3.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9381 -87.9875 -88.2830 8.4485 0.2379 -6.3680

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