GENERAL INFO

Title: 000282810
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177711
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO2S2
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: -1773.37662662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1452 0.5078 1.9481 2.0184

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0637 -149.8053 -146.8834 -3.6455 -6.4400 4.4352

JOB |

Energies

Energy Value Units
SCF Done: -1773.37666393 Eh
Zero-point correction 0.338179 Eh
Thermal correction to Energy 0.362214 Eh
Thermal correction to Enthalpy 0.363158 Eh
Thermal correction to Gibbs Free Energy 0.282173 Eh
Sum of electronic and zero-point Energies -1773.038484 Eh
Sum of electronic and thermal Energies -1773.014450 Eh
Sum of electronic and thermal Enthalpies -1773.013506 Eh
Sum of electronic and thermal Free Energies -1773.094491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3803 0.9778 1.7245 2.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5631 -147.0563 -148.2571 -3.7962 -3.7962 5.0690

Report data Creative Commons License
This HTML file Creative Commons License