GENERAL INFO

Title: 000286933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H15NO5S
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: -1407.94379860 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2095 2.9235 3.0328 4.7567

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0548 -133.1540 -147.0953 21.0255 -1.6486 7.0689

JOB |

Energies

Energy Value Units
SCF Done: -1407.94370470 Eh
Zero-point correction 0.271431 Eh
Thermal correction to Energy 0.292526 Eh
Thermal correction to Enthalpy 0.293470 Eh
Thermal correction to Gibbs Free Energy 0.219362 Eh
Sum of electronic and zero-point Energies -1407.672274 Eh
Sum of electronic and thermal Energies -1407.651179 Eh
Sum of electronic and thermal Enthalpies -1407.650234 Eh
Sum of electronic and thermal Free Energies -1407.724342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1210 -2.6109 -3.3627 4.7564

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6952 -134.8537 -145.3401 -21.0472 -0.1471 8.1739

Report data Creative Commons License
This HTML file Creative Commons License