GENERAL INFO

Title: 000289829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H9NO2S
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: -1026.76579460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4473 -5.8510 -3.4771 6.9584

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7025 -103.4060 -95.2360 0.1878 -3.4229 -6.7305

JOB |

Energies

Energy Value Units
SCF Done: -1026.76581326 Eh
Zero-point correction 0.172993 Eh
Thermal correction to Energy 0.186177 Eh
Thermal correction to Enthalpy 0.187122 Eh
Thermal correction to Gibbs Free Energy 0.131687 Eh
Sum of electronic and zero-point Energies -1026.592820 Eh
Sum of electronic and thermal Energies -1026.579636 Eh
Sum of electronic and thermal Enthalpies -1026.578692 Eh
Sum of electronic and thermal Free Energies -1026.634127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4673 -5.7497 -3.6340 6.9583

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6336 -101.4338 -95.5371 0.0473 -3.1252 -6.3055

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