GENERAL INFO

Title: 000284338
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO5S2
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: -1959.29122083 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0282 -5.1699 1.7152 5.5432

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1614 -174.6085 -147.0469 -22.3935 -3.5773 -22.1940

JOB |

Energies

Energy Value Units
SCF Done: -1959.29115603 Eh
Zero-point correction 0.313597 Eh
Thermal correction to Energy 0.339702 Eh
Thermal correction to Enthalpy 0.340646 Eh
Thermal correction to Gibbs Free Energy 0.253836 Eh
Sum of electronic and zero-point Energies -1958.977559 Eh
Sum of electronic and thermal Energies -1958.951454 Eh
Sum of electronic and thermal Enthalpies -1958.950510 Eh
Sum of electronic and thermal Free Energies -1959.037320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0605 4.3140 -3.3161 5.5436

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1813 -132.7564 -187.8696 -9.0155 18.3738 3.0171

Report data Creative Commons License
This HTML file Creative Commons License