GENERAL INFO

Title: 000175626
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107085
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 21 Cl 1 O 5 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: -1816.89621743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6893 -1.1506 -2.9710 4.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9444 -167.5340 -144.6200 -17.0426 0.9615 4.0705

JOB |

Energies

Energy Value Units
SCF Done: -1816.89616802 Eh
Zero-point correction 0.334479 Eh
Thermal correction to Energy 0.359158 Eh
Thermal correction to Enthalpy 0.360102 Eh
Thermal correction to Gibbs Free Energy 0.275915 Eh
Sum of electronic and zero-point Energies -1816.561689 Eh
Sum of electronic and thermal Energies -1816.537010 Eh
Sum of electronic and thermal Enthalpies -1816.536066 Eh
Sum of electronic and thermal Free Energies -1816.620253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6612 1.4580 2.8593 4.1693

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3149 -164.1058 -146.7105 17.5325 -3.7943 6.2797

Report data Creative Commons License
This HTML file Creative Commons License