GENERAL INFO

Title: 000233870
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H17NO2S
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: -1260.05167989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4195 0.2321 -0.0492 1.4392

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7854 -110.0707 -136.1122 8.2546 1.5713 1.6945

JOB |

Energies

Energy Value Units
SCF Done: -1260.05166557 Eh
Zero-point correction 0.298044 Eh
Thermal correction to Energy 0.317801 Eh
Thermal correction to Enthalpy 0.318745 Eh
Thermal correction to Gibbs Free Energy 0.248378 Eh
Sum of electronic and zero-point Energies -1259.753621 Eh
Sum of electronic and thermal Energies -1259.733865 Eh
Sum of electronic and thermal Enthalpies -1259.732921 Eh
Sum of electronic and thermal Free Energies -1259.803287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4120 0.2765 0.0143 1.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6212 -110.6177 -136.2690 -8.5976 -0.0014 -0.0056

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