GENERAL INFO

Title: 000188811
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117510
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Cl 1 N 1 O 3 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: -1450.92187616 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7354 1.3851 -3.7796 4.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1558 -102.6935 -103.8294 -0.1298 16.7452 -3.6726

JOB |

Energies

Energy Value Units
SCF Done: -1450.92183279 Eh
Zero-point correction 0.217622 Eh
Thermal correction to Energy 0.234263 Eh
Thermal correction to Enthalpy 0.235207 Eh
Thermal correction to Gibbs Free Energy 0.167677 Eh
Sum of electronic and zero-point Energies -1450.704211 Eh
Sum of electronic and thermal Energies -1450.687570 Eh
Sum of electronic and thermal Enthalpies -1450.686626 Eh
Sum of electronic and thermal Free Energies -1450.754155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2009 0.3756 4.1992 4.3836

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.7258 -102.9663 -98.8204 -4.3269 -16.8908 0.3946

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