GENERAL INFO

Title: 000252803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO2S
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: -1374.08011672 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3788 5.2983 2.5962 7.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5419 -149.9880 -143.2934 -16.4678 -3.2158 -14.5965

JOB |

Energies

Energy Value Units
SCF Done: -1374.08008933 Eh
Zero-point correction 0.313248 Eh
Thermal correction to Energy 0.333840 Eh
Thermal correction to Enthalpy 0.334785 Eh
Thermal correction to Gibbs Free Energy 0.261523 Eh
Sum of electronic and zero-point Energies -1373.766841 Eh
Sum of electronic and thermal Energies -1373.746249 Eh
Sum of electronic and thermal Enthalpies -1373.745305 Eh
Sum of electronic and thermal Free Energies -1373.818566 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1551 5.5175 2.5935 7.9840

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1477 -149.9651 -143.4643 -14.9729 -2.0108 -14.0278

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