GENERAL INFO

Title: 000029018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22673
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Cl 1 N 1 O 1 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: -1300.58884818 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1805 -2.3500 0.0549 3.2063

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7399 -90.5959 -88.3991 -1.0800 -6.8722 1.1526

JOB |

Energies

Energy Value Units
SCF Done: -1300.58883789 Eh
Zero-point correction 0.208528 Eh
Thermal correction to Energy 0.223624 Eh
Thermal correction to Enthalpy 0.224568 Eh
Thermal correction to Gibbs Free Energy 0.163869 Eh
Sum of electronic and zero-point Energies -1300.380310 Eh
Sum of electronic and thermal Energies -1300.365214 Eh
Sum of electronic and thermal Enthalpies -1300.364269 Eh
Sum of electronic and thermal Free Energies -1300.424969 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4587 -1.8904 -0.8120 3.2060

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0761 -88.4305 -89.9126 5.7400 -5.0595 -2.0948

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