GENERAL INFO

Title: 000224705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130781
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H28O6S2
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: -2062.39890237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0066 -10.0453 -0.0623 10.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1139 -194.2689 -184.4050 -0.0343 0.0415 -0.0521

JOB |

Energies

Energy Value Units
SCF Done: -2062.39890233 Eh
Zero-point correction 0.448886 Eh
Thermal correction to Energy 0.480656 Eh
Thermal correction to Enthalpy 0.481600 Eh
Thermal correction to Gibbs Free Energy 0.378413 Eh
Sum of electronic and zero-point Energies -2061.950016 Eh
Sum of electronic and thermal Energies -2061.918246 Eh
Sum of electronic and thermal Enthalpies -2061.917302 Eh
Sum of electronic and thermal Free Energies -2062.020489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 10.0455 -0.0189 10.0455

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1141 -190.8036 -184.4050 -0.0008 -0.0396 0.0645

Report data Creative Commons License
This HTML file Creative Commons License