GENERAL INFO

Title: 000281093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176097
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: -1106.44948497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8245 -7.1672 -0.4225 9.2450

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9933 -115.3053 -116.8379 18.3807 -5.3596 -3.3242

JOB |

Energies

Energy Value Units
SCF Done: -1106.44948869 Eh
Zero-point correction 0.254456 Eh
Thermal correction to Energy 0.269595 Eh
Thermal correction to Enthalpy 0.270540 Eh
Thermal correction to Gibbs Free Energy 0.212342 Eh
Sum of electronic and zero-point Energies -1106.195033 Eh
Sum of electronic and thermal Energies -1106.179893 Eh
Sum of electronic and thermal Enthalpies -1106.178949 Eh
Sum of electronic and thermal Free Energies -1106.237147 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2222 6.8070 -0.6488 9.2452

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1048 -110.7489 -117.5242 18.9096 3.2399 2.6811

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