GENERAL INFO

Title: 000290800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182369
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: -1105.51550215 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4771 5.3659 -0.1809 5.5685

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2870 -111.8211 -107.2315 12.5723 7.6552 -1.1711

JOB |

Energies

Energy Value Units
SCF Done: -1105.51540865 Eh
Zero-point correction 0.242053 Eh
Thermal correction to Energy 0.259487 Eh
Thermal correction to Enthalpy 0.260432 Eh
Thermal correction to Gibbs Free Energy 0.194403 Eh
Sum of electronic and zero-point Energies -1105.273356 Eh
Sum of electronic and thermal Energies -1105.255921 Eh
Sum of electronic and thermal Enthalpies -1105.254977 Eh
Sum of electronic and thermal Free Energies -1105.321005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2516 5.0711 -0.4822 5.5694

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2975 -107.4401 -108.2716 16.2547 4.2336 -0.9630

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