GENERAL INFO

Title: 000086467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -1740.59026301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0416 -4.2170 -1.0945 5.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4751 -142.3600 -143.5904 -4.7769 -0.4276 -4.7979

JOB |

Energies

Energy Value Units
SCF Done: -1740.59014103 Eh
Zero-point correction 0.310053 Eh
Thermal correction to Energy 0.332649 Eh
Thermal correction to Enthalpy 0.333593 Eh
Thermal correction to Gibbs Free Energy 0.256214 Eh
Sum of electronic and zero-point Energies -1740.280088 Eh
Sum of electronic and thermal Energies -1740.257492 Eh
Sum of electronic and thermal Enthalpies -1740.256548 Eh
Sum of electronic and thermal Free Energies -1740.333927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7709 5.1692 0.9607 5.3140

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8097 -146.2064 -140.9379 4.9468 -0.2336 3.1177

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