GENERAL INFO

Title: 000297898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188834
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H17NO3S
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: -1411.20170599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5795 -2.5705 -1.6123 3.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3707 -131.4525 -160.1963 -9.7122 -7.8597 -2.9899

JOB |

Energies

Energy Value Units
SCF Done: -1411.20176530 Eh
Zero-point correction 0.310916 Eh
Thermal correction to Energy 0.333242 Eh
Thermal correction to Enthalpy 0.334186 Eh
Thermal correction to Gibbs Free Energy 0.255137 Eh
Sum of electronic and zero-point Energies -1410.890850 Eh
Sum of electronic and thermal Energies -1410.868524 Eh
Sum of electronic and thermal Enthalpies -1410.867579 Eh
Sum of electronic and thermal Free Energies -1410.946629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5365 2.3551 -1.9252 3.0888

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7980 -131.4933 -160.7642 -8.5445 6.8776 -0.2367

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