GENERAL INFO

Title: 000280795
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H11NO2S
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: -1028.07203403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1854 -0.3866 0.1888 4.2074

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3864 -85.5733 -99.4227 0.9557 -0.5268 -0.4073

JOB |

Energies

Energy Value Units
SCF Done: -1028.07206391 Eh
Zero-point correction 0.193473 Eh
Thermal correction to Energy 0.209359 Eh
Thermal correction to Enthalpy 0.210304 Eh
Thermal correction to Gibbs Free Energy 0.147216 Eh
Sum of electronic and zero-point Energies -1027.878591 Eh
Sum of electronic and thermal Energies -1027.862705 Eh
Sum of electronic and thermal Enthalpies -1027.861760 Eh
Sum of electronic and thermal Free Energies -1027.924848 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2072 -0.0621 0.0379 4.2079

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4078 -85.6372 -99.4310 -0.2795 -0.0065 -0.0184

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