GENERAL INFO

Title: 000018183
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15772
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 23 Cl 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: -1705.95230571 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2248 4.7221 0.4406 5.2385

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1929 -148.4710 -137.1708 14.6756 4.5157 6.2886

JOB |

Energies

Energy Value Units
SCF Done: -1705.95218437 Eh
Zero-point correction 0.358133 Eh
Thermal correction to Energy 0.381209 Eh
Thermal correction to Enthalpy 0.382153 Eh
Thermal correction to Gibbs Free Energy 0.302636 Eh
Sum of electronic and zero-point Energies -1705.594051 Eh
Sum of electronic and thermal Energies -1705.570976 Eh
Sum of electronic and thermal Enthalpies -1705.570031 Eh
Sum of electronic and thermal Free Energies -1705.649549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4396 -3.5965 -2.9255 5.2388

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.7258 -147.0793 -139.1800 -9.3938 -9.4905 -4.0212

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