GENERAL INFO

Title: 000291514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H15NO2S
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: -1258.71311485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2557 4.2851 0.9273 4.5605

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2088 -125.3034 -134.1842 18.3934 7.0536 -7.0558

JOB |

Energies

Energy Value Units
SCF Done: -1258.71299379 Eh
Zero-point correction 0.273651 Eh
Thermal correction to Energy 0.291883 Eh
Thermal correction to Enthalpy 0.292828 Eh
Thermal correction to Gibbs Free Energy 0.226744 Eh
Sum of electronic and zero-point Energies -1258.439343 Eh
Sum of electronic and thermal Energies -1258.421110 Eh
Sum of electronic and thermal Enthalpies -1258.420166 Eh
Sum of electronic and thermal Free Energies -1258.486249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9648 4.3534 -0.9579 4.5608

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6147 -125.8286 -134.2972 -16.4187 6.8449 7.3394

Report data Creative Commons License
This HTML file Creative Commons License