GENERAL INFO

Title: 000299057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H13NO2S
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: -1029.34278754 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9287 1.3843 1.0783 6.1829

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.1419 -92.2643 -98.4653 -11.8687 -3.5306 2.4787

JOB |

Energies

Energy Value Units
SCF Done: -1029.34281214 Eh
Zero-point correction 0.216835 Eh
Thermal correction to Energy 0.233142 Eh
Thermal correction to Enthalpy 0.234086 Eh
Thermal correction to Gibbs Free Energy 0.171133 Eh
Sum of electronic and zero-point Energies -1029.125977 Eh
Sum of electronic and thermal Energies -1029.109670 Eh
Sum of electronic and thermal Enthalpies -1029.108726 Eh
Sum of electronic and thermal Free Energies -1029.171679 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9599 1.0205 1.2900 6.1827

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4815 -92.4402 -98.1780 -11.6456 -6.8864 3.2414

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