GENERAL INFO

Title: 000268245
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164597
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H19NO3S
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: -1450.38669404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4908 -2.3813 2.1919 4.7603

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7473 -147.1371 -137.5287 -10.9183 2.0869 6.5068

JOB |

Energies

Energy Value Units
SCF Done: -1450.38666214 Eh
Zero-point correction 0.339344 Eh
Thermal correction to Energy 0.362374 Eh
Thermal correction to Enthalpy 0.363318 Eh
Thermal correction to Gibbs Free Energy 0.285805 Eh
Sum of electronic and zero-point Energies -1450.047318 Eh
Sum of electronic and thermal Energies -1450.024288 Eh
Sum of electronic and thermal Enthalpies -1450.023344 Eh
Sum of electronic and thermal Free Energies -1450.100858 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4602 -2.7110 1.8246 4.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9759 -149.6940 -137.9760 -12.5498 -1.6934 5.3073

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