GENERAL INFO

Title: 000286905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17NO5S
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: -1447.19181923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0387 0.2997 -2.9931 3.1824

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4558 -146.8401 -151.3706 -2.5277 -1.2997 -5.3182

JOB |

Energies

Energy Value Units
SCF Done: -1447.19186605 Eh
Zero-point correction 0.298960 Eh
Thermal correction to Energy 0.322024 Eh
Thermal correction to Enthalpy 0.322969 Eh
Thermal correction to Gibbs Free Energy 0.244847 Eh
Sum of electronic and zero-point Energies -1446.892906 Eh
Sum of electronic and thermal Energies -1446.869842 Eh
Sum of electronic and thermal Enthalpies -1446.868897 Eh
Sum of electronic and thermal Free Energies -1446.947019 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1236 0.6669 -2.9017 3.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3942 -145.6214 -151.2382 -4.6942 -4.2737 -4.0966

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