GENERAL INFO

Title: 000233093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H17NO3S
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: -1563.38536074 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9892 3.0065 0.6109 5.0325

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0657 -171.4680 -165.4104 1.0571 -5.2820 -7.2302

JOB |

Energies

Energy Value Units
SCF Done: -1563.38538064 Eh
Zero-point correction 0.337000 Eh
Thermal correction to Energy 0.359996 Eh
Thermal correction to Enthalpy 0.360940 Eh
Thermal correction to Gibbs Free Energy 0.281848 Eh
Sum of electronic and zero-point Energies -1563.048381 Eh
Sum of electronic and thermal Energies -1563.025385 Eh
Sum of electronic and thermal Enthalpies -1563.024440 Eh
Sum of electronic and thermal Free Energies -1563.103533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2244 3.6689 -1.2075 5.0315

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8288 -166.9993 -167.6452 -9.3525 -1.3344 7.9616

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