GENERAL INFO

Title: 000236558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H15NO3S
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: -1295.79644006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8437 -2.9738 0.7467 4.1818

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.3196 -133.9114 -133.8453 -11.2779 -3.3577 5.6276

JOB |

Energies

Energy Value Units
SCF Done: -1295.79644672 Eh
Zero-point correction 0.272699 Eh
Thermal correction to Energy 0.291242 Eh
Thermal correction to Enthalpy 0.292187 Eh
Thermal correction to Gibbs Free Energy 0.225627 Eh
Sum of electronic and zero-point Energies -1295.523748 Eh
Sum of electronic and thermal Energies -1295.505204 Eh
Sum of electronic and thermal Enthalpies -1295.504260 Eh
Sum of electronic and thermal Free Energies -1295.570820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7811 -2.8822 -1.2040 4.1823

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4206 -132.0969 -134.9156 11.9974 -0.1931 -4.4089

Report data Creative Commons License
This HTML file Creative Commons License