GENERAL INFO

Title: 000274505
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H15ClN2O3S
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: -1734.29383432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7508 -3.6816 -1.1750 4.2426

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2308 -140.5839 -142.4456 -27.4074 4.1198 -2.3448

JOB |

Energies

Energy Value Units
SCF Done: -1734.29375086 Eh
Zero-point correction 0.266429 Eh
Thermal correction to Energy 0.287363 Eh
Thermal correction to Enthalpy 0.288307 Eh
Thermal correction to Gibbs Free Energy 0.212263 Eh
Sum of electronic and zero-point Energies -1734.027322 Eh
Sum of electronic and thermal Energies -1734.006388 Eh
Sum of electronic and thermal Enthalpies -1734.005444 Eh
Sum of electronic and thermal Free Energies -1734.081488 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7826 -2.7709 -2.6730 4.2427

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1413 -146.2659 -143.3296 -25.5808 -9.0794 0.5570

Report data Creative Commons License
This HTML file Creative Commons License