GENERAL INFO

Title: 000294732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186034
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H19NO2S
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: -1337.39064576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3897 1.2969 -0.3417 1.9313

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0096 -131.0720 -146.9144 -5.6930 6.5899 7.4800

JOB |

Energies

Energy Value Units
SCF Done: -1337.39060218 Eh
Zero-point correction 0.333936 Eh
Thermal correction to Energy 0.355509 Eh
Thermal correction to Enthalpy 0.356453 Eh
Thermal correction to Gibbs Free Energy 0.281700 Eh
Sum of electronic and zero-point Energies -1337.056666 Eh
Sum of electronic and thermal Energies -1337.035093 Eh
Sum of electronic and thermal Enthalpies -1337.034149 Eh
Sum of electronic and thermal Free Energies -1337.108902 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4803 1.1572 -0.4477 1.9315

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4395 -129.2675 -149.5317 -3.3822 4.7429 5.2253

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