GENERAL INFO

Title: 000262767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H20O2S
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: -1397.44521488 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6642 -1.1227 -0.7870 1.5235

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0114 -141.5580 -149.1865 4.7379 -1.1322 2.7104

JOB |

Energies

Energy Value Units
SCF Done: -1397.44521882 Eh
Zero-point correction 0.355036 Eh
Thermal correction to Energy 0.377832 Eh
Thermal correction to Enthalpy 0.378776 Eh
Thermal correction to Gibbs Free Energy 0.300018 Eh
Sum of electronic and zero-point Energies -1397.090183 Eh
Sum of electronic and thermal Energies -1397.067387 Eh
Sum of electronic and thermal Enthalpies -1397.066442 Eh
Sum of electronic and thermal Free Energies -1397.145200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1402 -0.9024 1.2203 1.5242

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8847 -148.0149 -146.4450 -4.6119 1.4398 -3.3451

Report data Creative Commons License
This HTML file Creative Commons License