GENERAL INFO

Title: 000252092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154628
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H22N2O8S
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: -1844.57267740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1797 -1.0611 -0.7387 3.4326

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.7962 -193.2571 -186.7056 37.8379 -2.8159 -9.2164

JOB |

Energies

Energy Value Units
SCF Done: -1844.57253240 Eh
Zero-point correction 0.392556 Eh
Thermal correction to Energy 0.421048 Eh
Thermal correction to Enthalpy 0.421992 Eh
Thermal correction to Gibbs Free Energy 0.330602 Eh
Sum of electronic and zero-point Energies -1844.179976 Eh
Sum of electronic and thermal Energies -1844.151484 Eh
Sum of electronic and thermal Enthalpies -1844.150540 Eh
Sum of electronic and thermal Free Energies -1844.241931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5694 3.0334 -0.3405 3.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7915 -225.6414 -184.5538 -3.1832 11.0404 -2.3344

Report data Creative Commons License
This HTML file Creative Commons License