GENERAL INFO

Title: 000214373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128033
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H15ClN2O4S
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: -1771.45127485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9673 1.7529 1.7774 7.4010

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5731 -149.1732 -138.8938 -13.4969 -14.7086 -3.2957

JOB |

Energies

Energy Value Units
SCF Done: -1771.45127468 Eh
Zero-point correction 0.263946 Eh
Thermal correction to Energy 0.286083 Eh
Thermal correction to Enthalpy 0.287027 Eh
Thermal correction to Gibbs Free Energy 0.211358 Eh
Sum of electronic and zero-point Energies -1771.187328 Eh
Sum of electronic and thermal Energies -1771.165192 Eh
Sum of electronic and thermal Enthalpies -1771.164247 Eh
Sum of electronic and thermal Free Energies -1771.239917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8826 -1.6316 2.1780 7.4011

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3246 -148.8775 -140.7736 -11.9191 14.6713 4.7441

Report data Creative Commons License
This HTML file Creative Commons License