GENERAL INFO

Title: 000257379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161900
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: -1106.66408635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7137 1.7630 1.7183 2.9996

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3596 -102.8815 -111.8504 4.5502 0.2738 4.3175

JOB |

Energies

Energy Value Units
SCF Done: -1106.66410379 Eh
Zero-point correction 0.253898 Eh
Thermal correction to Energy 0.270272 Eh
Thermal correction to Enthalpy 0.271216 Eh
Thermal correction to Gibbs Free Energy 0.209246 Eh
Sum of electronic and zero-point Energies -1106.410206 Eh
Sum of electronic and thermal Energies -1106.393832 Eh
Sum of electronic and thermal Enthalpies -1106.392888 Eh
Sum of electronic and thermal Free Energies -1106.454858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6297 1.7275 -1.8322 2.9995

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5937 -103.8823 -111.6069 -4.7967 0.6981 -4.6010

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