GENERAL INFO

Title: 000285190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO3S
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: -1105.52315914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3689 4.9697 2.3682 5.6728

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.6407 -117.3194 -104.1375 -2.3933 6.4456 -1.3682

JOB |

Energies

Energy Value Units
SCF Done: -1105.52313877 Eh
Zero-point correction 0.240947 Eh
Thermal correction to Energy 0.258981 Eh
Thermal correction to Enthalpy 0.259925 Eh
Thermal correction to Gibbs Free Energy 0.190957 Eh
Sum of electronic and zero-point Energies -1105.282192 Eh
Sum of electronic and thermal Energies -1105.264158 Eh
Sum of electronic and thermal Enthalpies -1105.263214 Eh
Sum of electronic and thermal Free Energies -1105.332181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6994 4.9120 -2.7517 5.6735

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.9099 -115.4883 -105.3824 7.0947 4.2617 2.5552

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