GENERAL INFO

Title: 000272623
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO3S
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: -1296.92119121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9098 1.4239 3.3194 5.3228

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5246 -128.2150 -126.7612 -6.2951 -19.0301 -3.9216

JOB |

Energies

Energy Value Units
SCF Done: -1296.92120921 Eh
Zero-point correction 0.292669 Eh
Thermal correction to Energy 0.313589 Eh
Thermal correction to Enthalpy 0.314533 Eh
Thermal correction to Gibbs Free Energy 0.239323 Eh
Sum of electronic and zero-point Energies -1296.628540 Eh
Sum of electronic and thermal Energies -1296.607620 Eh
Sum of electronic and thermal Enthalpies -1296.606676 Eh
Sum of electronic and thermal Free Energies -1296.681886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2037 1.5283 2.8850 5.3226

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4404 -128.4661 -121.8080 -5.7834 -15.5980 -3.8150

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