GENERAL INFO

Title: 000257381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15NO2S
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: -1106.66851170 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9338 1.0174 1.9334 2.9177

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.2982 -108.8504 -111.2717 -4.7055 -1.9567 3.5037

JOB |

Energies

Energy Value Units
SCF Done: -1106.66850088 Eh
Zero-point correction 0.253872 Eh
Thermal correction to Energy 0.270181 Eh
Thermal correction to Enthalpy 0.271125 Eh
Thermal correction to Gibbs Free Energy 0.208851 Eh
Sum of electronic and zero-point Energies -1106.414629 Eh
Sum of electronic and thermal Energies -1106.398320 Eh
Sum of electronic and thermal Enthalpies -1106.397376 Eh
Sum of electronic and thermal Free Energies -1106.459649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8019 1.1054 -2.0105 2.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7340 -109.8327 -111.4864 4.6940 -1.8336 -2.9866

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