GENERAL INFO

Title: 000275097
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192220
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: -1411.27973836 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2671 2.6629 3.0630 4.0674

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2068 -126.0802 -154.2568 18.1809 10.7728 5.3310

JOB |

Energies

Energy Value Units
SCF Done: -1411.27971785 Eh
Zero-point correction 0.312934 Eh
Thermal correction to Energy 0.335221 Eh
Thermal correction to Enthalpy 0.336166 Eh
Thermal correction to Gibbs Free Energy 0.259598 Eh
Sum of electronic and zero-point Energies -1410.966783 Eh
Sum of electronic and thermal Energies -1410.944496 Eh
Sum of electronic and thermal Enthalpies -1410.943552 Eh
Sum of electronic and thermal Free Energies -1411.020120 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8592 3.2654 -2.2684 4.0678

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1918 -132.5390 -155.1151 -18.6187 5.1440 3.5753

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