GENERAL INFO

Title: 000292755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180920
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26S2
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: -1572.61202179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0388 -4.3182 -0.4137 4.3382

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2868 -153.0696 -151.8956 0.2693 -6.8286 -0.4178

JOB |

Energies

Energy Value Units
SCF Done: -1572.61199049 Eh
Zero-point correction 0.400540 Eh
Thermal correction to Energy 0.424859 Eh
Thermal correction to Enthalpy 0.425803 Eh
Thermal correction to Gibbs Free Energy 0.343804 Eh
Sum of electronic and zero-point Energies -1572.211451 Eh
Sum of electronic and thermal Energies -1572.187131 Eh
Sum of electronic and thermal Enthalpies -1572.186187 Eh
Sum of electronic and thermal Free Energies -1572.268187 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0064 -4.3380 -0.0103 4.3380

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0099 -151.2116 -152.0948 -0.0314 -6.2718 -0.0752

Report data Creative Commons License
This HTML file Creative Commons License