GENERAL INFO

Title: 000273049
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170802
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H17NO3S
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: -1449.19997717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9212 2.2563 0.6836 2.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2530 -145.0970 -164.0254 2.1412 11.5914 -14.0247

JOB |

Energies

Energy Value Units
SCF Done: -1449.19993178 Eh
Zero-point correction 0.317894 Eh
Thermal correction to Energy 0.340396 Eh
Thermal correction to Enthalpy 0.341340 Eh
Thermal correction to Gibbs Free Energy 0.262824 Eh
Sum of electronic and zero-point Energies -1448.882038 Eh
Sum of electronic and thermal Energies -1448.859536 Eh
Sum of electronic and thermal Enthalpies -1448.858591 Eh
Sum of electronic and thermal Free Energies -1448.937107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5213 2.3348 0.8239 2.5302

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0291 -161.3844 -146.0714 -10.6977 8.7963 14.1590

Report data Creative Commons License
This HTML file Creative Commons License