GENERAL INFO

Title: 000279806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175129
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO4S
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: -1372.16170987 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.8865 -1.2185 1.8261 9.1537

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1872 -130.4382 -138.1863 -5.6462 -5.5695 2.9199

JOB |

Energies

Energy Value Units
SCF Done: -1372.16174614 Eh
Zero-point correction 0.298248 Eh
Thermal correction to Energy 0.320042 Eh
Thermal correction to Enthalpy 0.320986 Eh
Thermal correction to Gibbs Free Energy 0.243276 Eh
Sum of electronic and zero-point Energies -1371.863498 Eh
Sum of electronic and thermal Energies -1371.841704 Eh
Sum of electronic and thermal Enthalpies -1371.840760 Eh
Sum of electronic and thermal Free Energies -1371.918470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.9713 -0.0708 -1.8219 9.1547

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6342 -128.7299 -139.7810 7.0313 -0.7568 0.8411

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