GENERAL INFO

Title: 000241515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146433
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H11NO2S
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: -1104.17246727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5323 0.1947 -0.9729 6.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2168 -99.6221 -105.2928 -7.6161 -14.5786 -1.3657

JOB |

Energies

Energy Value Units
SCF Done: -1104.17250473 Eh
Zero-point correction 0.207401 Eh
Thermal correction to Energy 0.222639 Eh
Thermal correction to Enthalpy 0.223583 Eh
Thermal correction to Gibbs Free Energy 0.162697 Eh
Sum of electronic and zero-point Energies -1103.965104 Eh
Sum of electronic and thermal Energies -1103.949866 Eh
Sum of electronic and thermal Enthalpies -1103.948922 Eh
Sum of electronic and thermal Free Energies -1104.009808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5614 0.7117 0.3079 6.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3714 -104.8032 -100.2573 -17.3652 -0.5001 -0.0060

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