GENERAL INFO

Title: 000240528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H17NO3S
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: -1258.91369259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0895 -0.0107 0.3712 3.1117

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0198 -119.9848 -121.7070 -2.3357 -0.2845 -2.3627

JOB |

Energies

Energy Value Units
SCF Done: -1258.91367112 Eh
Zero-point correction 0.288461 Eh
Thermal correction to Energy 0.308400 Eh
Thermal correction to Enthalpy 0.309345 Eh
Thermal correction to Gibbs Free Energy 0.236397 Eh
Sum of electronic and zero-point Energies -1258.625211 Eh
Sum of electronic and thermal Energies -1258.605271 Eh
Sum of electronic and thermal Enthalpies -1258.604327 Eh
Sum of electronic and thermal Free Energies -1258.677274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0642 -0.2776 -0.4706 3.1125

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3826 -119.0199 -122.6304 0.8031 -1.0728 1.7474

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