GENERAL INFO

Title: 000295226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185644
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15NO2S
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: -1144.53266489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2631 -7.3213 -1.9098 7.8975

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0397 -122.2478 -108.4995 -11.9045 -6.7047 -2.6556

JOB |

Energies

Energy Value Units
SCF Done: -1144.53263534 Eh
Zero-point correction 0.254454 Eh
Thermal correction to Energy 0.272770 Eh
Thermal correction to Enthalpy 0.273714 Eh
Thermal correction to Gibbs Free Energy 0.206071 Eh
Sum of electronic and zero-point Energies -1144.278182 Eh
Sum of electronic and thermal Energies -1144.259865 Eh
Sum of electronic and thermal Enthalpies -1144.258921 Eh
Sum of electronic and thermal Free Energies -1144.326565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4565 7.2671 1.8771 7.8974

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1707 -119.6954 -108.7310 11.4620 6.5405 -2.3824

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