GENERAL INFO

Title: 000270839
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19NO2S
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: -1261.25431814 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5675 1.2122 1.5523 2.0496

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.3112 -125.4288 -124.2668 -3.8755 -6.8942 -3.4145

JOB |

Energies

Energy Value Units
SCF Done: -1261.25423712 Eh
Zero-point correction 0.320573 Eh
Thermal correction to Energy 0.340376 Eh
Thermal correction to Enthalpy 0.341321 Eh
Thermal correction to Gibbs Free Energy 0.269383 Eh
Sum of electronic and zero-point Energies -1260.933664 Eh
Sum of electronic and thermal Energies -1260.913861 Eh
Sum of electronic and thermal Enthalpies -1260.912917 Eh
Sum of electronic and thermal Free Energies -1260.984854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3419 1.5932 1.2435 2.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7530 -128.3523 -122.0312 -5.5184 -4.7237 -3.2357

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