GENERAL INFO

Title: 000178044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 Cl 1 O 4 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: -1779.84516155 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1259 -0.4163 3.7691 4.3473

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3208 -132.4105 -161.5079 -5.1908 -3.6543 -2.6451

JOB |

Energies

Energy Value Units
SCF Done: -1779.84519042 Eh
Zero-point correction 0.339357 Eh
Thermal correction to Energy 0.362991 Eh
Thermal correction to Enthalpy 0.363936 Eh
Thermal correction to Gibbs Free Energy 0.283500 Eh
Sum of electronic and zero-point Energies -1779.505834 Eh
Sum of electronic and thermal Energies -1779.482199 Eh
Sum of electronic and thermal Enthalpies -1779.481255 Eh
Sum of electronic and thermal Free Energies -1779.561691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0311 1.3267 -3.6068 4.3468

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7486 -133.7289 -161.9253 4.7793 4.7025 0.9612

Report data Creative Commons License
This HTML file Creative Commons License