GENERAL INFO

Title: 000207249
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H21NO2S
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: -1338.53437639 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2237 4.5789 -0.8345 5.6617

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2664 -142.9440 -145.9118 -9.1282 -3.0254 0.2355

JOB |

Energies

Energy Value Units
SCF Done: -1338.53437735 Eh
Zero-point correction 0.354257 Eh
Thermal correction to Energy 0.376496 Eh
Thermal correction to Enthalpy 0.377440 Eh
Thermal correction to Gibbs Free Energy 0.301791 Eh
Sum of electronic and zero-point Energies -1338.180121 Eh
Sum of electronic and thermal Energies -1338.157882 Eh
Sum of electronic and thermal Enthalpies -1338.156937 Eh
Sum of electronic and thermal Free Energies -1338.232586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2803 -4.5536 -0.7514 5.6622

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1374 -143.3521 -146.2530 -10.1537 0.9156 0.5520

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