GENERAL INFO

Title: 000259371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO2S
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: -1220.64444078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9651 1.1348 5.0672 5.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0989 -116.1016 -136.7677 -0.7659 -6.7487 1.7369

JOB |

Energies

Energy Value Units
SCF Done: -1220.64436396 Eh
Zero-point correction 0.266476 Eh
Thermal correction to Energy 0.285563 Eh
Thermal correction to Enthalpy 0.286507 Eh
Thermal correction to Gibbs Free Energy 0.217635 Eh
Sum of electronic and zero-point Energies -1220.377888 Eh
Sum of electronic and thermal Energies -1220.358801 Eh
Sum of electronic and thermal Enthalpies -1220.357857 Eh
Sum of electronic and thermal Free Energies -1220.426729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1421 2.7724 -4.3074 5.5523

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0386 -118.0297 -134.2785 1.5373 -5.9406 6.0097

Report data Creative Commons License
This HTML file Creative Commons License