GENERAL INFO

Title: 000247687
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H15NO2S
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: -1030.54757619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7878 2.7991 0.1335 3.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4870 -93.7313 -101.1016 5.8598 -1.4857 -1.5424

JOB |

Energies

Energy Value Units
SCF Done: -1030.54757385 Eh
Zero-point correction 0.240665 Eh
Thermal correction to Energy 0.257157 Eh
Thermal correction to Enthalpy 0.258101 Eh
Thermal correction to Gibbs Free Energy 0.192874 Eh
Sum of electronic and zero-point Energies -1030.306908 Eh
Sum of electronic and thermal Energies -1030.290417 Eh
Sum of electronic and thermal Enthalpies -1030.289472 Eh
Sum of electronic and thermal Free Energies -1030.354700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7094 2.7198 0.8542 3.3240

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5634 -93.8082 -100.9828 7.5478 0.2961 0.9476

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