GENERAL INFO

Title: 000247206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151114
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: -1030.35313104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5381 7.1508 -0.1697 7.9800

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.2665 -111.4080 -94.5216 9.0955 -0.4814 0.4264

JOB |

Energies

Energy Value Units
SCF Done: -1030.35309722 Eh
Zero-point correction 0.239012 Eh
Thermal correction to Energy 0.253009 Eh
Thermal correction to Enthalpy 0.253953 Eh
Thermal correction to Gibbs Free Energy 0.197424 Eh
Sum of electronic and zero-point Energies -1030.114085 Eh
Sum of electronic and thermal Energies -1030.100088 Eh
Sum of electronic and thermal Enthalpies -1030.099144 Eh
Sum of electronic and thermal Free Energies -1030.155673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5595 6.5370 -0.3910 7.9796

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1959 -107.6302 -94.5652 -11.2821 0.2717 0.9430

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