GENERAL INFO

Title: 000153352
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98286
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 14 Cl 1 N 1 O 2 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: -1375.64544904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6989 -3.7750 -3.8435 6.5349

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2648 -100.3194 -100.9705 -6.8976 1.1029 -9.7597

JOB |

Energies

Energy Value Units
SCF Done: -1375.64550937 Eh
Zero-point correction 0.209848 Eh
Thermal correction to Energy 0.226863 Eh
Thermal correction to Enthalpy 0.227807 Eh
Thermal correction to Gibbs Free Energy 0.161565 Eh
Sum of electronic and zero-point Energies -1375.435662 Eh
Sum of electronic and thermal Energies -1375.418646 Eh
Sum of electronic and thermal Enthalpies -1375.417702 Eh
Sum of electronic and thermal Free Energies -1375.483944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1063 -5.4768 -1.7500 6.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6282 -108.3309 -93.1371 -9.2678 3.0824 -6.7603

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