GENERAL INFO

Title: 000291252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182037
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H19NO3S
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: -1374.48445124 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8862 -1.0484 -1.9212 2.3613

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2193 -132.5470 -141.2832 -0.7465 3.8852 -3.8314

JOB |

Energies

Energy Value Units
SCF Done: -1374.48442951 Eh
Zero-point correction 0.328823 Eh
Thermal correction to Energy 0.351734 Eh
Thermal correction to Enthalpy 0.352678 Eh
Thermal correction to Gibbs Free Energy 0.273640 Eh
Sum of electronic and zero-point Energies -1374.155606 Eh
Sum of electronic and thermal Energies -1374.132696 Eh
Sum of electronic and thermal Enthalpies -1374.131752 Eh
Sum of electronic and thermal Free Energies -1374.210790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9451 1.7104 -1.3268 2.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2305 -135.7461 -138.9700 0.2657 -3.2654 5.4412

Report data Creative Commons License
This HTML file Creative Commons License